LaWN3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-989626 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LaWN3

MP-ID

mp-989626

Elements

Sites

Density

9.1778

g/cm³

Volume

131.99

Å³

Cell a

5.7845

Cell b

5.7845

Cell c

3.9580

α Angle

90.00

β Angle

90.00

γ Angle

94.67

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
20.88	4.2536	5.7	(1,-1,0)
22.46	3.9580	4.1	(0,0,1)
22.68	3.9200	3.7	(1,1,0)
30.86	2.8976	99.7	(1,-1,1)
31.02	2.8826	100.0	(2,0,0)
32.14	2.7852	88.9	(1,1,1)
35.95	2.4981	1.0	(2,1,0)
42.50	2.1268	24.2	(2,-2,0)
45.85	1.9790	23.0	(0,0,2)
46.32	1.9600	21.3	(2,2,0)
48.60	1.8735	1.7	(2,-2,1)
48.71	1.8694	1.9	(3,-1,0)
50.89	1.7943	1.0	(1,-1,2)
51.33	1.7801	1.1	(3,1,0)
52.97	1.7287	1.1	(3,0,1)
54.27	1.6904	42.2	(3,-1,1)
56.40	1.6315	37.8	(2,0,2)
56.70	1.6235	36.9	(3,1,1)
64.30	1.4488	14.0	(2,-2,2)
64.67	1.4413	13.3	(4,0,0)
67.23	1.3926	13.6	(2,2,2)
69.12	1.3590	1.3	(3,-1,2)
70.56	1.3348	9.4	(3,-3,1)
70.65	1.3333	9.2	(4,-2,0)

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Energy Properties

Formation Energy/atom

-1.22883

eV/atom

Energy/atom

-22.92860

eV/atom

Energy above Hull

0.0155

eV/atom

Uncorrected Energy

-22.9286

eV/atom

Volume/atom

13.20

Å³

c/a Ratio

0.6843

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

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

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.564

Family

Interstitial Alloy

Matrix Element

N · 0.600

Related Tasks

Related computation task IDs (5)

aaadofyp aaadvvie aaaeqaqv aaafbfwf aaagblrv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989626

Reference Citation

The crystal structure and related material properties of LaWN3 were obtained from the Materials Project database (MP-ID: mp-989626, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_LaWN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78445675
_cell_length_b   5.78445675
_cell_length_c   3.95800923
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   94.67472040
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaWN3
_chemical_formula_sum   'La2 W2 N6'
_cell_volume   131.99419892
_cell_formula_units_Z   2
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  0.62144664  0.37855336  0.50000000  1.0
  La  La1  1  0.10194976  0.89805024  0.50000000  1.0
  W  W2  1  0.59350599  0.89249884  -0.00000000  1.0
  W  W3  1  0.10750116  0.40649401  -0.00000000  1.0
  N  N4  1  0.27521476  0.72478524  -0.00000000  1.0
  N  N5  1  0.84288814  0.15711186  -0.00000000  1.0
  N  N6  1  0.34736239  0.22467515  0.00000000  1.0
  N  N7  1  0.77532485  0.65263761  0.00000000  1.0
  N  N8  1  0.55488640  0.93665209  0.50000000  1.0
  N  N9  1  0.06334791  0.44511360  0.50000000  1.0

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