LaWN3
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-989497 · Space group: P4mm (#99)
Basic Information
Formula
LaWN3
MP-ID
mp-989497
Elements
3
Sites
5
Density
9.0389
g/cm³
Volume
67.01
ų
Cell a
3.9232
Å
Cell b
3.9232
Å
Cell c
4.3537
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4mm
Point Group
4mm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 18)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.40 | 4.3537 | 3.6 | (0,0,1) |
| 22.66 | 3.9232 | 3.9 | (1,0,0) |
| 30.68 | 2.9145 | 100.0 | (1,0,1) |
| 32.27 | 2.7742 | 43.5 | (1,1,0) |
| 41.48 | 2.1769 | 12.4 | (0,0,2) |
| 46.28 | 1.9616 | 21.8 | (2,0,0) |
| 47.78 | 1.9035 | 2.6 | (1,0,2) |
| 51.07 | 1.7885 | 1.2 | (2,0,1) |
| 53.51 | 1.7126 | 21.8 | (1,1,2) |
| 56.55 | 1.6274 | 36.5 | (2,1,1) |
| 63.88 | 1.4573 | 13.7 | (2,0,2) |
| 67.53 | 1.3871 | 6.8 | (2,2,0) |
| 68.71 | 1.3661 | 1.7 | (2,1,2) |
| 69.00 | 1.3611 | 9.9 | (1,0,3) |
| 75.98 | 1.2525 | 7.7 | (3,0,1) |
| 76.84 | 1.2406 | 7.5 | (3,1,0) |
| 82.45 | 1.1698 | 6.7 | (2,2,2) |
| 87.16 | 1.1183 | 10.9 | (2,1,3) |
Energy Properties
Formation Energy/atom
-1.22459
eV/atom
Energy/atom
-22.92436
eV/atom
Energy above Hull
0.0197
eV/atom
Uncorrected Energy
-22.9244
eV/atom
Volume/atom
13.40
ų
c/a Ratio
1.1097
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
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.600
High-Entropy Alloy Features
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
0.0904
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
43.314%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7554
smaller = more stable mixing
VEC
4.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-88.739
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.561
Family
Interstitial Alloy
Matrix Element
N · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-989497
Reference Citation
The crystal structure and related material properties of LaWN3 were obtained from the Materials Project database (MP-ID: mp-989497, 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_LaWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92323858
_cell_length_b 3.92323858
_cell_length_c 4.35371765
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaWN3
_chemical_formula_sum 'La1 W1 N3'
_cell_volume 67.01155549
_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
La La0 1 0.50000000 0.50000000 0.32787960 1.0
W W1 1 0.00000000 0.00000000 0.79486505 1.0
N N2 1 0.00000000 0.50000000 0.70218332 1.0
N N3 1 0.50000000 -0.00000000 0.70218332 1.0
N N4 1 -0.00000000 -0.00000000 0.20915870 1.0
