LaWN3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-989699 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

LaWN3

MP-ID

mp-989699

Elements

Sites

Density

9.7989

g/cm³

Volume

61.81

Å³

Cell a

4.6561

Cell b

4.6561

Cell c

3.2924

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

Point Group

Crystal System

Monoclinic

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 18)

2θ	d (Å)	I	hkl
22.04	4.0323	86.7	(1,0,-1,0)
27.08	3.2924	1.8	(0,0,0,1)
35.19	2.5503	100.0	(1,0,-1,1)
38.68	2.3281	20.9	(2,-1,-1,0)
44.96	2.0162	50.2	(2,0,-2,0)
47.85	1.9009	43.0	(2,-1,-1,1)
53.28	1.7194	1.6	(2,0,-2,1)
55.85	1.6462	8.6	(0,0,0,2)
60.77	1.5241	22.4	(3,-1,-2,0)
67.75	1.3831	31.0	(3,-1,-2,1)
70.00	1.3441	10.8	(3,0,-3,0)
74.40	1.2751	14.0	(2,0,-2,2)
74.40	1.2751	7.2	(2,-2,0,2)
76.56	1.2444	11.0	(3,0,-3,1)
82.95	1.1640	2.5	(2,2,-4,0)
82.95	1.1640	5.4	(4,-2,-2,0)
87.15	1.1184	4.1	(3,1,-4,0)
87.15	1.1184	9.0	(4,-1,-3,0)

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Energy Properties

Formation Energy/atom

1.20184

eV/atom

Energy/atom

-20.49792

eV/atom

Energy above Hull

2.4461

eV/atom

Uncorrected Energy

-7.1404

eV/atom

Volume/atom

12.36

Å³

c/a Ratio

0.7071

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.374

Family

Interstitial Alloy

Matrix Element

N · 0.600

Related Tasks

Related computation task IDs (1)

aaaceucp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989699

Reference Citation

The crystal structure and related material properties of LaWN3 were obtained from the Materials Project database (MP-ID: mp-989699, 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   4.65611176
_cell_length_b   4.65611176
_cell_length_c   3.29236800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999662
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaWN3
_chemical_formula_sum   'La1 W1 N3'
_cell_volume   61.81385242
_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  0.95458200  0.95458200  0.95458200  1.0
  W  W1  1  0.44918600  0.44918600  0.44918600  1.0
  N  N2  1  0.40407000  0.91308200  0.40407000  1.0
  N  N3  1  0.40407000  0.40407000  0.91308200  1.0
  N  N4  1  0.91308200  0.40407000  0.40407000  1.0

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