LaWN3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-989630 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

LaWN3

MP-ID

mp-989630

Elements

Sites

Density

9.4057

g/cm³

Volume

257.59

Å³

Cell a

5.6547

Cell b

5.6926

Cell c

8.0022

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

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 21)

2θ	d (Å)	I	hkl
22.16	4.0118	4.4	(1,1,0)
22.22	4.0011	2.1	(0,0,2)
31.43	2.8463	24.9	(0,2,0)
31.58	2.8330	100.0	(1,1,2)
31.65	2.8274	24.6	(2,0,0)
45.20	2.0059	24.3	(2,2,0)
45.33	2.0006	12.2	(0,0,4)
50.92	1.7932	1.0	(2,2,2)
56.05	1.6407	21.2	(1,3,2)
56.20	1.6367	10.3	(0,2,4)
56.32	1.6335	19.3	(3,1,2)
56.34	1.6331	10.2	(2,0,4)
65.60	1.4232	3.8	(0,4,0)
65.95	1.4165	14.8	(2,2,4)
66.09	1.4137	3.6	(4,0,0)
74.67	1.2712	4.2	(2,4,0)
74.87	1.2683	8.4	(3,3,2)
75.02	1.2661	4.0	(4,2,0)
75.05	1.2656	8.7	(1,1,6)
83.33	1.1597	3.8	(0,4,4)
83.79	1.1545	3.6	(4,0,4)

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Energy Properties

Formation Energy/atom

-1.21367

eV/atom

Energy/atom

-22.91344

eV/atom

Energy above Hull

0.0306

eV/atom

Uncorrected Energy

-9.5559

eV/atom

Volume/atom

12.88

Å³

c/a Ratio

1.4152

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

0.554

Family

Interstitial Alloy

Matrix Element

N · 0.600

Related Tasks

Related computation task IDs (2)

aaaceipj aaacxkdx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989630

Reference Citation

The crystal structure and related material properties of LaWN3 were obtained from the Materials Project database (MP-ID: mp-989630, 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   5.65469300
_cell_length_b   5.69262800
_cell_length_c   8.00222000
_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   'La4 W4 N12'
_cell_volume   257.59197157
_cell_formula_units_Z   4
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  0.01767600  0.99799500  0.25000000  1.0
  La  La1  1  0.98232400  0.00200500  0.75000000  1.0
  La  La2  1  0.51767600  0.50200500  0.25000000  1.0
  La  La3  1  0.48232400  0.49799500  0.75000000  1.0
  W  W4  1  0.50000000  0.00000000  0.00000000  1.0
  W  W5  1  0.00000000  0.50000000  0.50000000  1.0
  W  W6  1  0.00000000  0.50000000  0.00000000  1.0
  W  W7  1  0.50000000  0.00000000  0.50000000  1.0
  N  N8  1  0.72735700  0.27073400  0.96952100  1.0
  N  N9  1  0.77264300  0.77073400  0.46952100  1.0
  N  N10  1  0.77264300  0.77073400  0.03047900  1.0
  N  N11  1  0.72735700  0.27073400  0.53047900  1.0
  N  N12  1  0.22735700  0.22926600  0.96952100  1.0
  N  N13  1  0.27264300  0.72926600  0.46952100  1.0
  N  N14  1  0.00510500  0.55866100  0.75000000  1.0
  N  N15  1  0.99489500  0.44133900  0.25000000  1.0
  N  N16  1  0.49489500  0.05866100  0.25000000  1.0
  N  N17  1  0.27264300  0.72926600  0.03047900  1.0
  N  N18  1  0.22735700  0.22926600  0.53047900  1.0
  N  N19  1  0.50510500  0.94133900  0.75000000  1.0

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