Basic Information
Formula
Sr3BiSb
MP-ID
mp-1013706
Elements
3
Sites
5
Density
4.1023
g/cm³
Volume
240.28
ų
Cell a
6.2169
Å
Cell b
6.2169
Å
Cell c
6.2169
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 |
|---|---|---|---|
| 14.25 | 6.2169 | 42.6 | (1,0,0) |
| 20.20 | 4.3960 | 75.3 | (1,1,0) |
| 24.81 | 3.5893 | 18.4 | (1,1,1) |
| 28.72 | 3.1084 | 100.0 | (2,0,0) |
| 32.20 | 2.7803 | 25.5 | (2,1,0) |
| 35.37 | 2.5380 | 37.8 | (2,1,1) |
| 41.06 | 2.1980 | 76.5 | (2,2,0) |
| 43.68 | 2.0723 | 14.2 | (3,0,0) |
| 46.18 | 1.9660 | 18.2 | (3,1,0) |
| 48.57 | 1.8745 | 8.0 | (3,1,1) |
| 50.88 | 1.7947 | 27.3 | (2,2,2) |
| 53.12 | 1.7243 | 6.5 | (3,2,0) |
| 55.29 | 1.6615 | 21.5 | (3,2,1) |
| 59.47 | 1.5542 | 12.8 | (4,0,0) |
| 61.50 | 1.5078 | 8.5 | (3,2,2) |
| 63.49 | 1.4653 | 10.7 | (4,1,1) |
| 65.44 | 1.4263 | 3.1 | (3,3,1) |
| 67.36 | 1.3901 | 35.5 | (4,2,0) |
| 69.26 | 1.3566 | 6.1 | (4,2,1) |
| 71.13 | 1.3254 | 5.1 | (3,3,2) |
| 74.82 | 1.2690 | 26.4 | (4,2,2) |
| 76.64 | 1.2434 | 2.9 | (4,3,0) |
| 78.44 | 1.2192 | 12.0 | (4,3,1) |
| 80.23 | 1.1964 | 2.3 | (3,3,3) |
Energy Properties
Formation Energy/atom
-0.51967
eV/atom
Energy/atom
-3.13893
eV/atom
Energy above Hull
0.4580
eV/atom
Uncorrected Energy
-3.1005
eV/atom
Volume/atom
48.06
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
0.0006
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
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-1013706
Reference Citation
The crystal structure and related material properties of Sr3BiSb were obtained from the Materials Project database (MP-ID: mp-1013706, 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_Sr3BiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21686700
_cell_length_b 6.21686700
_cell_length_c 6.21686700
_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 240.27839886
_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 0.50000000 0.50000000 0.50000000 1.0
Sb Sb4 1 0.00000000 0.00000000 0.00000000 1.0
