In2ReB

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631547 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

In2ReB

MP-ID

mp-631547

Elements

Sites

Density

10.0269

g/cm³

Volume

70.66

Å³

Cell a

4.6404

Cell b

4.6404

Cell c

4.6404

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 10)

2θ	d (Å)	I	hkl
23.48	3.7889	40.8	(1,1,1)
27.18	3.2813	1.3	(1,1,0)
38.81	2.3202	100.0	(2,1,1)
45.86	1.9787	21.7	(2,2,1)
56.05	1.6406	16.8	(2,2,0)
61.60	1.5056	9.2	(3,2,2)
70.27	1.3396	34.0	(3,3,2)
75.24	1.2630	6.8	(3,3,3)
83.29	1.1601	10.8	(4,2,2)
88.05	1.1093	7.1	(4,3,2)

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Energy Properties

Formation Energy/atom

1.46743

eV/atom

Energy/atom

-24.76111

eV/atom

Energy above Hull

1.6446

eV/atom

Uncorrected Energy

-4.6813

eV/atom

Volume/atom

17.66

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

107.248

GPa

G_VRH

3.701

GPa

Young's Modulus E

10.977

GPa

Poisson Ratio ν

0.483

Pugh Ratio K/G

28.978

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

-8.719

Lame λ

104.781

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

1.1105

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.454%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1071

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

12.975

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

-8.7190

Homogeneous Poisson ν

0.4830

Debye Temperature

79.4

Sound Velocity

694.8

m/s

Homogeneity

0.4830

Related Tasks

Related computation task IDs (5)

aaadaymf aaadnxfo aaadwnwh aaaethay aaafcwot

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631547

Reference Citation

The crystal structure and related material properties of In2ReB were obtained from the Materials Project database (MP-ID: mp-631547, 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_In2ReB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64043209
_cell_length_b   4.64043209
_cell_length_c   4.64043209
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2ReB
_chemical_formula_sum   'In2 Re1 B1'
_cell_volume   70.65782536
_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
  Re  Re2  1  0.50000000  0.50000000  0.50000000  1.0
  B  B3  1  0.00000000  0.00000000  0.00000000  1.0

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