In2GeB

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631527 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

In2GeB

MP-ID

mp-631527

Elements

Sites

Density

6.5224

g/cm³

Volume

79.71

Å³

Cell a

4.8307

Cell b

4.8307

Cell c

4.8307

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

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 13)

2θ	d (Å)	I	hkl
22.54	3.9442	10.6	(1,1,1)
26.09	3.4158	28.3	(1,1,0)
37.23	2.4153	100.0	(2,1,1)
43.96	2.0598	5.7	(2,2,1)
46.02	1.9721	8.2	(2,2,2)
53.67	1.7079	16.8	(2,2,0)
58.93	1.5673	2.4	(3,2,2)
60.62	1.5276	10.5	(3,2,1)
67.12	1.3945	33.5	(3,3,2)
71.80	1.3147	1.8	(3,3,3)
79.34	1.2077	10.4	(4,2,2)
83.77	1.1548	1.7	(4,3,2)
85.23	1.1386	5.0	(4,1,1)

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Energy Properties

Formation Energy/atom

0.91785

eV/atom

Energy/atom

-15.67603

eV/atom

Energy above Hull

0.9179

eV/atom

Uncorrected Energy

-3.2836

eV/atom

Volume/atom

19.93

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0028

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

K_VRH

55.158

GPa

G_VRH

-24.853

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.765

Pugh Ratio K/G

-2.219

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.110

Lame λ

71.727

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

In · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

2.1816

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.476%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1230

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.378

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

Interstitial Alloy

Matrix Element

In · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1100

Homogeneous Poisson ν

0.7650

Homogeneity

0.7650

Related Tasks

Related computation task IDs (5)

aaaddkvd aaadnwdc aaaduoay aaaetgzk aaafjdfx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631527

Reference Citation

The crystal structure and related material properties of In2GeB were obtained from the Materials Project database (MP-ID: mp-631527, 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_In2GeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83066220
_cell_length_b   4.83066220
_cell_length_c   4.83066220
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2GeB
_chemical_formula_sum   'In2 Ge1 B1'
_cell_volume   79.70856851
_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
  In  In1  1  0.25000000  0.25000000  0.25000000  1.0
  Ge  Ge2  1  0.50000000  0.50000000  0.50000000  1.0
  B  B3  1  0.00000000  0.00000000  0.00000000  1.0

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