Ba3Sb2
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-1013582 · Space group: Pm-3m (#221)
Basic Information
Formula
Ba3Sb2
MP-ID
mp-1013582
Elements
2
Sites
5
Density
3.9498
g/cm³
Volume
275.58
ų
Cell a
6.5075
Å
Cell b
6.5075
Å
Cell c
6.5075
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 |
|---|---|---|---|
| 13.61 | 6.5075 | 22.2 | (1,0,0) |
| 19.29 | 4.6015 | 14.4 | (1,1,0) |
| 23.68 | 3.7571 | 73.7 | (1,1,1) |
| 27.41 | 3.2538 | 100.0 | (2,0,0) |
| 30.72 | 2.9102 | 12.7 | (2,1,0) |
| 33.74 | 2.6567 | 7.0 | (2,1,1) |
| 39.15 | 2.3008 | 76.6 | (2,2,0) |
| 41.64 | 2.1692 | 6.8 | (2,2,1) |
| 44.00 | 2.0579 | 3.3 | (3,1,0) |
| 46.27 | 1.9621 | 36.2 | (3,1,1) |
| 48.46 | 1.8786 | 27.4 | (2,2,2) |
| 50.57 | 1.8049 | 3.1 | (3,2,0) |
| 52.62 | 1.7392 | 3.8 | (3,2,1) |
| 56.57 | 1.6269 | 12.9 | (4,0,0) |
| 58.48 | 1.5783 | 4.0 | (3,2,2) |
| 60.35 | 1.5338 | 1.9 | (4,1,1) |
| 62.18 | 1.4929 | 15.0 | (3,3,1) |
| 63.98 | 1.4551 | 35.7 | (4,2,0) |
| 65.76 | 1.4201 | 2.8 | (4,2,1) |
| 70.95 | 1.3283 | 26.4 | (4,2,2) |
| 72.65 | 1.3015 | 1.3 | (4,3,0) |
| 74.32 | 1.2762 | 2.0 | (5,1,0) |
| 75.99 | 1.2524 | 11.3 | (5,1,1) |
| 79.28 | 1.2084 | 2.5 | (5,2,0) |
Energy Properties
Formation Energy/atom
-0.67740
eV/atom
Energy/atom
-3.48038
eV/atom
Energy above Hull
0.4163
eV/atom
Uncorrected Energy
-3.4036
eV/atom
Volume/atom
55.12
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
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
20.260
GPa
GVRH
11.131
GPa
Young's Modulus E
28.224
GPa
Poisson Ratio ν
0.268
Pugh Ratio K/G
1.820
Vickers Hardness Est.
1.064
GPa
Ductility
Brittle
Anisotropy
4.252
Lame λ
12.839
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.467
Family
Binary Alloy
Matrix Element
Ba · 0.600
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
4.2520
Homogeneous Poisson ν
0.2680
Debye Temperature
203.2
K
Sound Velocity
1,867.6
m/s
Homogeneity
0.2680
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1013582
Reference Citation
The crystal structure and related material properties of Ba3Sb2 were obtained from the Materials Project database (MP-ID: mp-1013582, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Ba3Sb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50750200
_cell_length_b 6.50750200
_cell_length_c 6.50750200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Sb2
_chemical_formula_sum 'Ba3 Sb2'
_cell_volume 275.57697638
_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 0.00000000 0.00000000 0.00000000 1.0
Sb Sb4 1 0.50000000 0.50000000 0.50000000 1.0
