BeInBi

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631497 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

BeInBi

MP-ID

mp-631497

Elements

Sites

Density

6.3916

g/cm³

Volume

86.46

Å³

Cell a

4.9635

Cell b

4.9635

Cell c

4.9635

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 14)

2θ	d (Å)	I	hkl
21.93	4.0527	100.0	(1,1,1)
25.38	3.5097	6.3	(1,1,0)
36.20	2.4817	85.0	(2,1,1)
42.72	2.1164	54.6	(2,2,1)
44.72	2.0263	2.2	(2,2,2)
52.12	1.7549	15.0	(2,2,0)
57.20	1.6104	23.3	(3,1,1)
58.83	1.5696	3.2	(3,2,1)
65.10	1.4328	30.9	(3,3,2)
69.60	1.3509	17.5	(3,3,3)
76.82	1.2409	9.8	(4,2,2)
81.05	1.1865	17.7	(4,3,2)
82.44	1.1699	1.7	(4,3,3)
87.99	1.1099	14.4	(4,3,1)

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Energy Properties

Formation Energy/atom

0.71278

eV/atom

Energy/atom

-2.75009

eV/atom

Energy above Hull

0.7406

eV/atom

Uncorrected Energy

-2.7501

eV/atom

Volume/atom

28.82

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

36.571

GPa

G_VRH

-13.931

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.718

Pugh Ratio K/G

-2.625

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.209

Lame λ

45.858

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Be · 0.333

Element Family

Alkali-AlkEarth

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

0.8521

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.705%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1838

smaller = more stable mixing

VEC

3.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

9.056

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

Be-rich Multi-Component

Matrix Element

Be · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2090

Homogeneous Poisson ν

0.7180

Homogeneity

0.7180

Related Tasks

Related computation task IDs (5)

aaadnzgf aaadwodo aaadxnuu aaaeoull aaafjdaf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631497

Reference Citation

The crystal structure and related material properties of BeInBi were obtained from the Materials Project database (MP-ID: mp-631497, 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_BeInBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96345827
_cell_length_b   4.96345827
_cell_length_c   4.96345827
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeInBi
_chemical_formula_sum   'Be1 In1 Bi1'
_cell_volume   86.46455818
_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
  Be  Be0  1  0.50000000  0.50000000  0.50000000  1.0
  In  In1  1  0.00000000  0.00000000  0.00000000  1.0
  Bi  Bi2  1  0.25000000  0.25000000  0.25000000  1.0

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