Basic Information
Formula
Sr3BiSb
MP-ID
mp-1013585
Elements
3
Sites
5
Density
4.2090
g/cm³
Volume
234.19
ų
Cell a
6.1639
Å
Cell b
6.1639
Å
Cell c
6.1639
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 18)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.38 | 4.3585 | 75.4 | (1,1,0) |
| 25.02 | 3.5587 | 66.9 | (1,1,1) |
| 28.97 | 3.0820 | 100.0 | (2,0,0) |
| 35.68 | 2.5164 | 37.7 | (2,1,1) |
| 41.43 | 2.1793 | 76.2 | (2,2,0) |
| 46.60 | 1.9492 | 18.1 | (3,1,0) |
| 49.01 | 1.8585 | 33.1 | (3,1,1) |
| 51.35 | 1.7794 | 27.2 | (2,2,2) |
| 55.81 | 1.6474 | 21.3 | (3,2,1) |
| 60.04 | 1.5410 | 12.8 | (4,0,0) |
| 64.10 | 1.4529 | 10.6 | (4,1,1) |
| 66.07 | 1.4141 | 13.8 | (3,3,1) |
| 68.02 | 1.3783 | 35.3 | (4,2,0) |
| 71.84 | 1.3142 | 5.1 | (3,3,2) |
| 75.57 | 1.2582 | 26.3 | (4,2,2) |
| 79.25 | 1.2088 | 11.9 | (4,3,1) |
| 81.07 | 1.1862 | 10.7 | (3,3,3) |
| 86.48 | 1.1254 | 6.6 | (5,2,1) |
Energy Properties
Formation Energy/atom
-0.66751
eV/atom
Energy/atom
-3.28678
eV/atom
Energy above Hull
0.3102
eV/atom
Uncorrected Energy
-3.2484
eV/atom
Volume/atom
46.84
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
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
23.823
GPa
GVRH
13.656
GPa
Young's Modulus E
34.396
GPa
Poisson Ratio ν
0.259
Pugh Ratio K/G
1.745
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
3.210
Lame λ
14.719
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sr · 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
45.4124
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.121%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5316
smaller = more stable mixing
VEC
3.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.160
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-1013585
Reference Citation
The crystal structure and related material properties of Sr3BiSb were obtained from the Materials Project database (MP-ID: mp-1013585, 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_Sr3BiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16390600
_cell_length_b 6.16390600
_cell_length_c 6.16390600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3BiSb
_chemical_formula_sum 'Sr3 Bi1 Sb1'
_cell_volume 234.18982455
_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
Sr Sr0 1 0.00000000 0.50000000 0.50000000 1.0
Sr Sr1 1 0.50000000 0.00000000 0.50000000 1.0
Sr Sr2 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb4 1 0.50000000 0.50000000 0.50000000 1.0
