Ga2BSb

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631553 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ga2BSb

MP-ID

mp-631553

Elements

Sites

Density

6.0091

g/cm³

Volume

75.17

Å³

Cell a

4.7371

Cell b

4.7371

Cell c

4.7371

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 9)

2θ	d (Å)	I	hkl
22.99	3.8679	40.3	(1,1,1)
37.99	2.3686	100.0	(2,1,1)
44.87	2.0199	21.1	(2,2,1)
54.81	1.6748	16.7	(2,2,0)
60.21	1.5369	8.7	(3,2,2)
68.63	1.3675	33.3	(3,3,2)
73.45	1.2893	6.4	(3,3,3)
81.23	1.1843	10.4	(4,2,2)
85.81	1.1324	6.5	(4,3,2)

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Energy Properties

Formation Energy/atom

0.88311

eV/atom

Energy/atom

-13.10145

eV/atom

Energy above Hull

0.9977

eV/atom

Uncorrected Energy

-3.2968

eV/atom

Volume/atom

18.79

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0149

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000200

μB/Å³

Elastic Properties

K_VRH

59.944

GPa

G_VRH

-22.722

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.717

Pugh Ratio K/G

-2.638

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.824

Lame λ

75.092

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 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

0.8293

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.890%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1176

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.055

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

Ga · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.8240

Homogeneous Poisson ν

0.7170

Homogeneity

0.7170

Related Tasks

Related computation task IDs (5)

aaadoard aaadwnfa aaadymvx aaaetdzp aaafsnym

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631553

Reference Citation

The crystal structure and related material properties of Ga2BSb were obtained from the Materials Project database (MP-ID: mp-631553, 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_Ga2BSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73714167
_cell_length_b   4.73714167
_cell_length_c   4.73714167
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2BSb
_chemical_formula_sum   'Ga2 B1 Sb1'
_cell_volume   75.16819503
_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
  Ga  Ga0  1  0.75000000  0.75000000  0.75000000  1.0
  Ga  Ga1  1  0.25000000  0.25000000  0.25000000  1.0
  B  B2  1  0.00000000  0.00000000  0.00000000  1.0
  Sb  Sb3  1  0.50000000  0.50000000  0.50000000  1.0

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