Basic Information
Formula
Ba3PN
MP-ID
mp-1013707
Elements
3
Sites
5
Density
3.4096
g/cm³
Volume
222.55
ų
Cell a
6.0601
Å
Cell b
6.0601
Å
Cell c
6.0601
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 |
|---|---|---|---|
| 14.62 | 6.0601 | 43.4 | (1,0,0) |
| 20.73 | 4.2851 | 11.9 | (1,1,0) |
| 25.46 | 3.4988 | 100.0 | (1,1,1) |
| 29.48 | 3.0300 | 70.4 | (2,0,0) |
| 33.05 | 2.7101 | 23.6 | (2,1,0) |
| 36.31 | 2.4740 | 6.4 | (2,1,1) |
| 42.18 | 2.1426 | 51.7 | (2,2,0) |
| 44.87 | 2.0200 | 12.5 | (2,2,1) |
| 47.44 | 1.9164 | 3.1 | (3,1,0) |
| 49.91 | 1.8272 | 46.8 | (3,1,1) |
| 52.29 | 1.7494 | 18.1 | (2,2,2) |
| 54.60 | 1.6808 | 5.7 | (3,2,0) |
| 56.85 | 1.6196 | 3.8 | (3,2,1) |
| 61.18 | 1.5150 | 8.5 | (4,0,0) |
| 63.27 | 1.4698 | 7.4 | (3,2,2) |
| 65.33 | 1.4284 | 1.9 | (3,3,0) |
| 67.35 | 1.3903 | 19.1 | (3,3,1) |
| 69.35 | 1.3551 | 23.4 | (4,2,0) |
| 71.32 | 1.3224 | 5.3 | (4,2,1) |
| 77.10 | 1.2370 | 17.5 | (4,2,2) |
| 79.00 | 1.2120 | 2.5 | (4,3,0) |
| 80.88 | 1.1885 | 2.2 | (4,3,1) |
| 82.76 | 1.1663 | 14.6 | (3,3,3) |
| 86.48 | 1.1253 | 4.9 | (4,3,2) |
Energy Properties
Formation Energy/atom
0.25730
eV/atom
Energy/atom
-3.64483
eV/atom
Energy above Hull
1.0330
eV/atom
Uncorrected Energy
-3.5726
eV/atom
Volume/atom
44.51
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
Ba · 0.600
Element Family
Alkali-AlkEarth
Solute Fraction
0.400
Interstitial Fraction
0.400
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
5.9464
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
36.762%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8868
smaller = more stable mixing
VEC
3.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.898
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-1013707
Reference Citation
The crystal structure and related material properties of Ba3PN were obtained from the Materials Project database (MP-ID: mp-1013707, 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_Ba3PN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06005000
_cell_length_b 6.06005000
_cell_length_c 6.06005000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3PN
_chemical_formula_sum 'Ba3 P1 N1'
_cell_volume 222.55052459
_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
P P3 1 0.50000000 0.50000000 0.50000000 1.0
N N4 1 0.00000000 0.00000000 0.00000000 1.0
