Basic Information
Formula
Ba3BiN
MP-ID
mp-1013549
Elements
3
Sites
5
Density
5.9652
g/cm³
Volume
176.76
ų
Cell a
5.6121
Å
Cell b
5.6121
Å
Cell c
5.6121
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 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.79 | 5.6121 | 2.4 | (1,0,0) |
| 22.40 | 3.9684 | 5.5 | (1,1,0) |
| 27.53 | 3.2402 | 100.0 | (1,1,1) |
| 31.89 | 2.8061 | 56.5 | (2,0,0) |
| 35.78 | 2.5098 | 1.7 | (2,1,0) |
| 39.33 | 2.2911 | 2.7 | (2,1,1) |
| 45.73 | 1.9842 | 41.3 | (2,2,0) |
| 48.67 | 1.8707 | 1.0 | (2,2,1) |
| 51.49 | 1.7747 | 1.3 | (3,1,0) |
| 54.21 | 1.6921 | 46.4 | (3,1,1) |
| 56.83 | 1.6201 | 14.5 | (2,2,2) |
| 61.86 | 1.4999 | 1.5 | (3,2,1) |
| 66.66 | 1.4030 | 6.8 | (4,0,0) |
| 73.56 | 1.2875 | 19.3 | (3,3,1) |
| 75.81 | 1.2549 | 18.9 | (4,2,0) |
| 84.59 | 1.1456 | 14.6 | (4,2,2) |
Energy Properties
Formation Energy/atom
-0.79249
eV/atom
Energy/atom
-4.38954
eV/atom
Energy above Hull
0.0564
eV/atom
Uncorrected Energy
-4.3173
eV/atom
Volume/atom
35.35
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
0.0005
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
35.813
GPa
GVRH
25.706
GPa
Young's Modulus E
62.229
GPa
Poisson Ratio ν
0.210
Pugh Ratio K/G
1.393
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.001
Lame λ
18.676
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
1.2334
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
31.141%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8658
smaller = more stable mixing
VEC
3.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.622
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-1013549
Reference Citation
The crystal structure and related material properties of Ba3BiN were obtained from the Materials Project database (MP-ID: mp-1013549, 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_Ba3BiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61211000
_cell_length_b 5.61211000
_cell_length_c 5.61211000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3BiN
_chemical_formula_sum 'Ba3 Bi1 N1'
_cell_volume 176.75777433
_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 0.00000000 0.00000000 0.00000000 1.0
N N4 1 0.50000000 0.50000000 0.50000000 1.0
