Basic Information
Formula
Ba3BiP
MP-ID
mp-1013713
Elements
3
Sites
5
Density
3.8679
g/cm³
Volume
279.88
ų
Cell a
6.5412
Å
Cell b
6.5412
Å
Cell c
6.5412
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 |
|---|---|---|---|
| 13.54 | 6.5412 | 100.0 | (1,0,0) |
| 19.19 | 4.6253 | 11.1 | (1,1,0) |
| 23.56 | 3.7766 | 21.0 | (1,1,1) |
| 27.27 | 3.2706 | 86.9 | (2,0,0) |
| 30.56 | 2.9253 | 60.8 | (2,1,0) |
| 33.56 | 2.6704 | 5.7 | (2,1,1) |
| 38.94 | 2.3127 | 67.2 | (2,2,0) |
| 41.41 | 2.1804 | 34.0 | (3,0,0) |
| 43.76 | 2.0685 | 2.8 | (3,1,0) |
| 46.02 | 1.9723 | 9.4 | (3,1,1) |
| 48.19 | 1.8883 | 24.3 | (2,2,2) |
| 50.29 | 1.8142 | 15.6 | (3,2,0) |
| 52.33 | 1.7482 | 3.4 | (3,2,1) |
| 56.25 | 1.6353 | 11.5 | (4,0,0) |
| 58.15 | 1.5865 | 20.4 | (4,1,0) |
| 60.00 | 1.5418 | 1.7 | (3,3,0) |
| 61.82 | 1.5007 | 3.8 | (3,3,1) |
| 63.62 | 1.4627 | 32.0 | (4,2,0) |
| 65.38 | 1.4274 | 14.5 | (4,2,1) |
| 70.53 | 1.3352 | 23.8 | (4,2,2) |
| 72.21 | 1.3082 | 6.9 | (4,3,0) |
| 73.88 | 1.2828 | 1.9 | (4,3,1) |
| 75.53 | 1.2589 | 2.8 | (3,3,3) |
| 78.79 | 1.2147 | 13.1 | (4,3,2) |
Energy Properties
Formation Energy/atom
-0.15087
eV/atom
Energy/atom
-3.16335
eV/atom
Energy above Hull
0.7952
eV/atom
Uncorrected Energy
-29.6581
eV/atom
Volume/atom
55.98
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
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
18.193
GPa
GVRH
8.855
GPa
Young's Modulus E
22.857
GPa
Poisson Ratio ν
0.291
Pugh Ratio K/G
2.055
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
8.096
Lame λ
12.290
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 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
1.4472
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.093%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5976
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-1013713
Reference Citation
The crystal structure and related material properties of Ba3BiP were obtained from the Materials Project database (MP-ID: mp-1013713, 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_Ba3BiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54121913
_cell_length_b 6.54121913
_cell_length_c 6.54121913
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3BiP
_chemical_formula_sum 'Ba3 Bi1 P1'
_cell_volume 279.88272558
_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
Ba Ba0 1 0.00000000 0.50000000 0.50000000 1.0
Ba Ba1 1 0.50000000 0.00000000 0.50000000 1.0
Ba Ba2 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
