Basic Information
Formula
Sr3BiAs
MP-ID
mp-1013564
Elements
3
Sites
5
Density
4.4660
g/cm³
Volume
203.30
ų
Cell a
5.8800
Å
Cell b
5.8800
Å
Cell c
5.8800
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 20)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.07 | 5.8800 | 2.0 | (1,0,0) |
| 21.37 | 4.1578 | 59.3 | (1,1,0) |
| 26.25 | 3.3948 | 99.2 | (1,1,1) |
| 30.40 | 2.9400 | 100.0 | (2,0,0) |
| 34.10 | 2.6296 | 1.6 | (2,1,0) |
| 37.46 | 2.4005 | 29.3 | (2,1,1) |
| 43.53 | 2.0789 | 74.9 | (2,2,0) |
| 46.32 | 1.9600 | 1.0 | (3,0,0) |
| 48.99 | 1.8594 | 13.9 | (3,1,0) |
| 51.55 | 1.7729 | 47.4 | (3,1,1) |
| 54.02 | 1.6974 | 26.5 | (2,2,2) |
| 58.76 | 1.5715 | 16.4 | (3,2,1) |
| 63.26 | 1.4700 | 12.4 | (4,0,0) |
| 67.59 | 1.3859 | 8.2 | (4,1,1) |
| 69.71 | 1.3490 | 19.6 | (3,3,1) |
| 71.79 | 1.3148 | 34.4 | (4,2,0) |
| 75.90 | 1.2536 | 4.0 | (3,3,2) |
| 79.93 | 1.2003 | 25.9 | (4,2,2) |
| 83.91 | 1.1532 | 9.5 | (5,1,0) |
| 85.88 | 1.1316 | 15.5 | (5,1,1) |
Energy Properties
Formation Energy/atom
-1.06018
eV/atom
Energy/atom
-24.78954
eV/atom
Energy above Hull
0.1155
eV/atom
Uncorrected Energy
-3.6004
eV/atom
Volume/atom
40.66
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
28.457
GPa
GVRH
19.241
GPa
Young's Modulus E
47.106
GPa
Poisson Ratio ν
0.224
Pugh Ratio K/G
1.479
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
1.397
Lame λ
15.630
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
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.294%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5657
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-1013564
Reference Citation
The crystal structure and related material properties of Sr3BiAs were obtained from the Materials Project database (MP-ID: mp-1013564, 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_Sr3BiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88000000
_cell_length_b 5.88000000
_cell_length_c 5.88000000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3BiAs
_chemical_formula_sum 'Sr3 Bi1 As1'
_cell_volume 203.29747200
_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
As As4 1 0.50000000 0.50000000 0.50000000 1.0
