InFeAs

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631472 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

InFeAs

MP-ID

mp-631472

Elements

Sites

Density

6.5813

g/cm³

Volume

61.96

Å³

Cell a

4.4417

Cell b

4.4417

Cell c

4.4417

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 8)

2θ	d (Å)	I	hkl
24.55	3.6267	55.6	(1,1,1)
40.62	2.2209	100.0	(2,1,1)
48.04	1.8940	26.7	(2,2,1)
58.80	1.5704	16.1	(2,2,0)
64.68	1.4411	10.7	(3,1,1)
73.92	1.2822	32.0	(3,1,0)
79.24	1.2089	8.0	(3,3,1)
87.94	1.1104	10.3	(4,2,2)

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Energy Properties

Formation Energy/atom

0.74412

eV/atom

Energy/atom

-4.55565

eV/atom

Energy above Hull

0.8904

eV/atom

Uncorrected Energy

-4.5557

eV/atom

Volume/atom

20.65

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.4847

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.040100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

In · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.8289

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.453%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1780

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

12.234

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.150

Family

In-rich Multi-Component

Matrix Element

In · 0.333

Related Tasks

Related computation task IDs (5)

aaadotqh aaadwkmu aaaecott aaaesbed aaafxbwq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631472

Reference Citation

The crystal structure and related material properties of InFeAs were obtained from the Materials Project database (MP-ID: mp-631472, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_InFeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44173226
_cell_length_b   4.44173226
_cell_length_c   4.44173226
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InFeAs
_chemical_formula_sum   'In1 Fe1 As1'
_cell_volume   61.96438320
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  In  In0  1  0.75000000  0.75000000  0.75000000  1.0
  Fe  Fe1  1  0.50000000  0.50000000  0.50000000  1.0
  As  As2  1  0.00000000  0.00000000  0.00000000  1.0

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