Basic Information
Formula
Sr3BiP
MP-ID
mp-1013530
Elements
3
Sites
5
Density
3.5309
g/cm³
Volume
236.47
ų
Cell a
6.1838
Å
Cell b
6.1838
Å
Cell c
6.1838
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 |
|---|---|---|---|
| 14.32 | 6.1838 | 100.0 | (1,0,0) |
| 20.31 | 4.3726 | 30.0 | (1,1,0) |
| 24.94 | 3.5702 | 4.9 | (1,1,1) |
| 28.88 | 3.0919 | 73.2 | (2,0,0) |
| 32.37 | 2.7655 | 59.8 | (2,1,0) |
| 35.56 | 2.5245 | 14.9 | (2,1,1) |
| 41.29 | 2.1863 | 55.6 | (2,2,0) |
| 43.93 | 2.0613 | 33.0 | (2,2,1) |
| 46.44 | 1.9555 | 7.2 | (3,1,0) |
| 48.85 | 1.8645 | 1.8 | (3,1,1) |
| 51.17 | 1.7851 | 19.8 | (2,2,2) |
| 53.42 | 1.7151 | 15.0 | (3,2,0) |
| 55.61 | 1.6527 | 8.5 | (3,2,1) |
| 59.82 | 1.5460 | 9.3 | (4,0,0) |
| 61.86 | 1.4998 | 19.5 | (3,2,2) |
| 63.86 | 1.4576 | 4.3 | (4,1,1) |
| 67.77 | 1.3828 | 25.9 | (4,2,0) |
| 69.68 | 1.3494 | 13.8 | (4,2,1) |
| 71.57 | 1.3184 | 2.1 | (3,3,2) |
| 75.29 | 1.2623 | 19.3 | (4,2,2) |
| 77.12 | 1.2368 | 6.6 | (4,3,0) |
| 78.94 | 1.2128 | 4.9 | (5,1,0) |
| 84.34 | 1.1483 | 12.9 | (4,3,2) |
| 86.13 | 1.1290 | 2.7 | (5,2,1) |
Energy Properties
Formation Energy/atom
-0.33106
eV/atom
Energy/atom
-22.91933
eV/atom
Energy above Hull
0.8087
eV/atom
Uncorrected Energy
-3.0239
eV/atom
Volume/atom
47.29
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
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
0.200
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
1.5034
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.433%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5684
smaller = more stable mixing
VEC
3.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.217
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-1013530
Reference Citation
The crystal structure and related material properties of Sr3BiP were obtained from the Materials Project database (MP-ID: mp-1013530, 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_Sr3BiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18384500
_cell_length_b 6.18384500
_cell_length_c 6.18384500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3BiP
_chemical_formula_sum 'Sr3 Bi1 P1'
_cell_volume 236.46985549
_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
P P4 1 0.00000000 0.00000000 0.00000000 1.0
