How can I get material property data past what's provided via ElementData[], ChemicalData[], etc.?

Question

Background

Let's say I want information (e.g. bulk modulus or space group) on an element or chemical compound that isn't available via e.g. ElementData[], LatticeData[], or ChemicalData[].

Examples

ChemicalData["FeO2"]

ChemicalData::notent: "FeO2" is not a known entity, class, or tag for ChemicalData. Use ChemicalData[] for a list of entities.

ChemicalData["Fe3C"]

Missing["NotAvailable"]

Question

How can I go about programmatically obtaining this information? API suggestions are welcome.

Answer 1

Materials Project

The Materials Project contains an extensive amount of materials property data and has an API which can be accessed in Mathematica via a RESTful API workflow.

See the MaterialProperties package on my GitHub page for an implementation of this.

Example Usage

Space Group Properties of Iron Carbide

MaterialProperties["Fe3C", "spacegroup"]

<|"symprec" -> 0.1, "source" -> "spglib", "symbol" -> "Pnma", "number" -> 62, "point_group" -> "mmm", "crystal_system" -> "orthorhombic", "hall" -> "-P 2ac 2n"|>

Space Group Number of Iron Carbide

MaterialProperties["Fe3C", "spacegroup", "number"]

62

K Voigt

See Elasticity Calculations for some properties and units

MaterialProperties["Fe3C", "elasticity", "K_Voigt"] (*GPa*)

224.

Answer 2

An alternative to ChemicalData[] that still uses the Mathematica built-in database.

element=Entity["Chemical","IronCarbide"];
entityProperties=EntityValue[element,"Properties"];
entityValues=EntityValue[element,entityProperties];
Select[entityValues,!MissingQ[#]&];
propertyValues=Select[{entityProperties,entityValues}\[Transpose],!MissingQ[#[[2]]]&];
propertyValues//TableForm

Unfortunately, you may still not find the properties you're looking for using this way, so you can use the API package as above.

Answer 3

You can get partial results using the WolframAlpha function. Either

WolframAlpha["iron carbide"]

or

WolframAlpha["chemical compound Fe3C"]

produce