InReGe

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631303 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

InReGe

MP-ID

mp-631303

Elements

Sites

Density

10.1445

g/cm³

Volume

61.16

Å³

Cell a

4.4225

Cell b

4.4225

Cell c

4.4225

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 21)

2θ	d (Å)	I	hkl
24.65	3.6110	23.4	(0,0,1)
24.65	3.6110	70.3	(1,1,1)
40.81	2.2113	50.0	(1,1,2)
40.81	2.2113	100.0	(1,-1,0)
48.26	1.8858	3.9	(0,1,2)
48.26	1.8858	35.1	(2,2,1)
48.26	1.8858	7.8	(1,-1,1)
59.08	1.5636	8.3	(0,2,2)
59.08	1.5636	16.7	(2,2,0)
65.00	1.4349	3.2	(1,1,3)
65.00	1.4349	8.1	(2,3,2)
65.00	1.4349	8.1	(3,2,2)
74.29	1.2767	4.2	(0,1,3)
74.29	1.2767	16.9	(1,0,3)
74.29	1.2767	21.1	(3,3,2)
74.29	1.2767	8.4	(1,-2,1)
79.65	1.2037	1.8	(0,2,3)
79.65	1.2037	4.6	(1,3,3)
79.65	1.2037	7.3	(3,2,0)
88.42	1.1056	5.6	(2,2,4)
88.42	1.1056	11.1	(2,-2,0)

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Energy Properties

Formation Energy/atom

0.66367

eV/atom

Energy/atom

-28.95673

eV/atom

Energy above Hull

0.6637

eV/atom

Uncorrected Energy

-5.9478

eV/atom

Volume/atom

20.39

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

-1.657

GPa

G_VRH

41.252

GPa

Young's Modulus E

GPa

Poisson Ratio ν

-1.206

Pugh Ratio K/G

-0.040

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

3,979,064,025.306

Lame λ

-29.158

GPa

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

1.5180

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.352%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0939

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

10.229

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.230

Family

In-rich Multi-Component

Matrix Element

In · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

3,979,064,025.3060

Homogeneous Poisson ν

-1.2060

Homogeneity

-1.2060

Related Tasks

Related computation task IDs (5)

aaadnque aaadupiu aaadyedm aaaetskj aaafispk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631303

Reference Citation

The crystal structure and related material properties of InReGe were obtained from the Materials Project database (MP-ID: mp-631303, 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_InReGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42254279
_cell_length_b   4.42254279
_cell_length_c   4.42254350
_cell_angle_alpha   59.99999471
_cell_angle_beta   60.00000529
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InReGe
_chemical_formula_sum   'In1 Re1 Ge1'
_cell_volume   61.16474982
_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  0.50000000  0.50000000  0.50000000  1.0
  Re  Re1  1  0.25000000  0.25000000  0.25000000  1.0
  Ge  Ge2  1  0.00000000  0.00000000  0.00000000  1.0

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