Basic Information
Formula
Ba3SbAs
MP-ID
mp-1013714
Elements
3
Sites
5
Density
3.6923
g/cm³
Volume
273.73
ų
Cell a
6.4930
Å
Cell b
6.4930
Å
Cell c
6.4930
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 13.64 | 6.4930 | 45.0 | (1,0,0) |
| 19.33 | 4.5912 | 6.2 | (1,1,0) |
| 23.74 | 3.7487 | 67.3 | (1,1,1) |
| 27.47 | 3.2465 | 100.0 | (2,0,0) |
| 30.79 | 2.9037 | 25.9 | (2,1,0) |
| 33.82 | 2.6507 | 3.0 | (2,1,1) |
| 39.25 | 2.2956 | 76.5 | (2,2,0) |
| 41.73 | 2.1643 | 14.0 | (2,2,1) |
| 44.11 | 2.0533 | 1.4 | (3,1,0) |
| 46.38 | 1.9577 | 33.0 | (3,1,1) |
| 48.57 | 1.8744 | 27.4 | (2,2,2) |
| 50.69 | 1.8008 | 6.3 | (3,2,0) |
| 52.75 | 1.7353 | 1.6 | (3,2,1) |
| 56.71 | 1.6232 | 12.9 | (4,0,0) |
| 58.62 | 1.5748 | 8.1 | (4,1,0) |
| 62.33 | 1.4896 | 13.7 | (3,3,1) |
| 64.14 | 1.4519 | 35.7 | (4,2,0) |
| 65.93 | 1.4169 | 5.7 | (4,2,1) |
| 71.14 | 1.3254 | 26.4 | (4,2,2) |
| 72.83 | 1.2986 | 2.7 | (4,3,0) |
| 76.19 | 1.2496 | 10.4 | (3,3,3) |
| 79.49 | 1.2057 | 5.1 | (4,3,2) |
| 84.39 | 1.1478 | 8.5 | (4,4,0) |
| 86.01 | 1.1303 | 2.9 | (4,4,1) |
Energy Properties
Formation Energy/atom
-0.42102
eV/atom
Energy/atom
-3.33223
eV/atom
Energy above Hull
0.6616
eV/atom
Uncorrected Energy
-3.3322
eV/atom
Volume/atom
54.75
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
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
19.616
GPa
GVRH
10.293
GPa
Young's Modulus E
26.282
GPa
Poisson Ratio ν
0.277
Pugh Ratio K/G
1.906
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
5.529
Lame λ
12.754
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.600
Element Family
Alkali-AlkEarth
Solute Fraction
0.400
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.596%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6015
smaller = more stable mixing
VEC
2.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1013714
Reference Citation
The crystal structure and related material properties of Ba3SbAs were obtained from the Materials Project database (MP-ID: mp-1013714, 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_Ba3SbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49295600
_cell_length_b 6.49295600
_cell_length_c 6.49295600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3SbAs
_chemical_formula_sum 'Ba3 Sb1 As1'
_cell_volume 273.73314020
_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
Ba Ba0 1 0.00000000 0.50000000 0.50000000 1.0
Ba Ba1 1 0.50000000 0.00000000 0.50000000 1.0
Ba Ba2 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1.0
As As4 1 0.00000000 0.00000000 0.00000000 1.0
