BeSbAs2
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-631578 · Space group: Fm-3m (#225)
Basic Information
Formula
BeSbAs2
MP-ID
mp-631578
Elements
3
Sites
4
Density
6.0319
g/cm³
Volume
77.25
ų
Cell a
4.7805
Å
Cell b
4.7805
Å
Cell c
4.7805
Å
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
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.78 | 3.9033 | 40.2 | (1,1,1) |
| 26.37 | 3.3803 | 1.2 | (1,1,0) |
| 37.63 | 2.3903 | 100.0 | (2,1,1) |
| 44.44 | 2.0384 | 20.7 | (2,2,1) |
| 54.27 | 1.6902 | 17.0 | (2,2,0) |
| 59.61 | 1.5510 | 8.5 | (3,2,2) |
| 67.92 | 1.3800 | 34.3 | (3,3,2) |
| 72.67 | 1.3011 | 6.2 | (3,3,3) |
| 80.34 | 1.1951 | 10.8 | (4,2,2) |
| 84.85 | 1.1428 | 6.3 | (4,2,1) |
Energy Properties
Formation Energy/atom
0.63465
eV/atom
Energy/atom
-3.66752
eV/atom
Energy above Hull
0.6394
eV/atom
Uncorrected Energy
-3.6675
eV/atom
Volume/atom
19.31
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
69.602
GPa
GVRH
-57.796
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
1.074
Pugh Ratio K/G
-1.204
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
9.207
Lame λ
108.133
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
As · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
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
17.2210
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.071%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2510
smaller = more stable mixing
VEC
3.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.583
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.309
Family
As-rich Multi-Component
Matrix Element
As · 0.500
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
9.2070
Homogeneous Poisson ν
1.0740
Homogeneity
1.0740
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-631578
Reference Citation
The crystal structure and related material properties of BeSbAs2 were obtained from the Materials Project database (MP-ID: mp-631578, 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_BeSbAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78051419
_cell_length_b 4.78051419
_cell_length_c 4.78051419
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeSbAs2
_chemical_formula_sum 'Be1 Sb1 As2'
_cell_volume 77.25184076
_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 0.00000000 0.00000000 0.00000000 1.0
Sb Sb1 1 0.50000000 0.50000000 0.50000000 1.0
As As2 1 0.75000000 0.75000000 0.75000000 1.0
As As3 1 0.25000000 0.25000000 0.25000000 1.0
