Basic Information
Formula
Ba3AsN
MP-ID
mp-1013709
Elements
3
Sites
5
Density
3.5128
g/cm³
Volume
236.79
ų
Cell a
6.1866
Å
Cell b
6.1866
Å
Cell c
6.1866
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 21)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.32 | 6.1866 | 84.0 | (1,0,0) |
| 20.30 | 4.3746 | 2.8 | (1,1,0) |
| 24.93 | 3.5718 | 89.7 | (1,1,1) |
| 28.86 | 3.0933 | 100.0 | (2,0,0) |
| 32.36 | 2.7667 | 47.6 | (2,1,0) |
| 35.54 | 2.5257 | 1.6 | (2,1,1) |
| 41.27 | 2.1873 | 74.6 | (2,2,0) |
| 43.90 | 2.0622 | 25.7 | (2,2,1) |
| 48.82 | 1.8653 | 41.9 | (3,1,1) |
| 51.15 | 1.7859 | 26.3 | (2,2,2) |
| 53.40 | 1.7159 | 11.6 | (3,2,0) |
| 59.79 | 1.5467 | 12.3 | (4,0,0) |
| 61.83 | 1.5005 | 15.1 | (3,2,2) |
| 65.80 | 1.4193 | 17.2 | (3,3,1) |
| 67.74 | 1.3834 | 34.0 | (4,2,0) |
| 69.65 | 1.3500 | 10.7 | (4,2,1) |
| 75.25 | 1.2628 | 25.2 | (4,2,2) |
| 77.08 | 1.2373 | 5.1 | (5,0,0) |
| 80.71 | 1.1906 | 13.1 | (5,1,1) |
| 84.30 | 1.1488 | 9.8 | (5,2,0) |
| 89.64 | 1.0937 | 8.4 | (4,4,0) |
Energy Properties
Formation Energy/atom
0.29327
eV/atom
Energy/atom
-3.45980
eV/atom
Energy above Hull
1.1172
eV/atom
Uncorrected Energy
-3.3876
eV/atom
Volume/atom
47.36
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
0.0012
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
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
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
36.008%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8854
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-1013709
Reference Citation
The crystal structure and related material properties of Ba3AsN were obtained from the Materials Project database (MP-ID: mp-1013709, 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_Ba3AsN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18661600
_cell_length_b 6.18661600
_cell_length_c 6.18661600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3AsN
_chemical_formula_sum 'Ba3 As1 N1'
_cell_volume 236.78788657
_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
As As3 1 0.50000000 0.50000000 0.50000000 1.0
N N4 1 0.00000000 0.00000000 0.00000000 1.0
