Basic Information
Formula
Sr3BiAs
MP-ID
mp-1013705
Elements
3
Sites
5
Density
3.8154
g/cm³
Volume
237.96
ų
Cell a
6.1968
Å
Cell b
6.1968
Å
Cell c
6.1968
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 |
|---|---|---|---|
| 14.29 | 6.1968 | 78.3 | (1,0,0) |
| 20.27 | 4.3818 | 58.5 | (1,1,0) |
| 24.89 | 3.5777 | 12.5 | (1,1,1) |
| 28.81 | 3.0984 | 100.0 | (2,0,0) |
| 32.30 | 2.7713 | 46.5 | (2,1,0) |
| 35.48 | 2.5298 | 29.5 | (2,1,1) |
| 41.20 | 2.1909 | 76.4 | (2,2,0) |
| 43.83 | 2.0656 | 25.6 | (3,0,0) |
| 46.33 | 1.9596 | 14.2 | (3,1,0) |
| 48.74 | 1.8684 | 5.3 | (3,1,1) |
| 51.06 | 1.7889 | 27.3 | (2,2,2) |
| 53.30 | 1.7187 | 11.7 | (3,2,0) |
| 55.48 | 1.6562 | 16.9 | (3,2,1) |
| 59.69 | 1.5492 | 12.8 | (4,0,0) |
| 61.72 | 1.5030 | 15.2 | (4,1,0) |
| 63.72 | 1.4606 | 8.4 | (4,1,1) |
| 65.68 | 1.4216 | 2.0 | (3,3,1) |
| 67.61 | 1.3857 | 35.5 | (4,2,0) |
| 69.51 | 1.3523 | 10.8 | (4,2,1) |
| 71.40 | 1.3212 | 4.1 | (3,3,2) |
| 75.10 | 1.2649 | 26.5 | (4,2,2) |
| 76.93 | 1.2394 | 5.2 | (4,3,0) |
| 78.74 | 1.2153 | 9.5 | (4,3,1) |
| 80.55 | 1.1926 | 1.5 | (3,3,3) |
Energy Properties
Formation Energy/atom
-0.49084
eV/atom
Energy/atom
-24.22020
eV/atom
Energy above Hull
0.6849
eV/atom
Uncorrected Energy
-3.0311
eV/atom
Volume/atom
47.59
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
0.0020
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
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-1013705
Reference Citation
The crystal structure and related material properties of Sr3BiAs were obtained from the Materials Project database (MP-ID: mp-1013705, 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 6.19680500
_cell_length_b 6.19680500
_cell_length_c 6.19680500
_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 237.95974244
_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
As As4 1 0.00000000 0.00000000 0.00000000 1.0
