LaWN3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-989455 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

LaWN3

MP-ID

mp-989455

Elements

Sites

Density

9.3952

g/cm³

Volume

128.94

Å³

Cell a

5.6444

Cell b

5.6444

Cell c

5.6444

α Angle

60.62

β Angle

60.62

γ Angle

60.62

Space Group

R-3c

Point Group

-3m

Crystal System

Trigonal

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 17)

2θ	d (Å)	I	hkl
22.17	4.0096	8.4	(1,1,0)
31.40	2.8487	100.0	(1,0,-1)
31.71	2.8220	99.4	(2,1,1)
45.23	2.0048	49.1	(2,2,0)
50.72	1.7999	1.7	(2,1,-1)
51.13	1.7864	1.9	(3,2,1)
55.91	1.6447	21.6	(2,-1,-1)
56.10	1.6395	41.1	(3,1,0)
56.67	1.6242	6.6	(3,3,2)
56.67	1.6242	13.1	(3,2,3)
65.54	1.4243	15.1	(2,0,-2)
66.24	1.4110	15.2	(4,2,2)
74.64	1.2715	17.2	(3,2,-1)
75.14	1.2644	5.8	(4,3,1)
75.14	1.2644	11.6	(4,1,3)
83.20	1.1611	7.7	(4,0,0)
84.49	1.1467	2.7	(4,4,4)

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Energy Properties

Formation Energy/atom

-1.21019

eV/atom

Energy/atom

-22.90996

eV/atom

Energy above Hull

0.0341

eV/atom

Uncorrected Energy

-9.5524

eV/atom

Volume/atom

12.89

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

0.551

Family

Interstitial Alloy

Matrix Element

N · 0.600

Related Tasks

Related computation task IDs (5)

aaadofoq aaaducgj aaaegcag aaaeqhyc aaafbfwo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989455

Reference Citation

The crystal structure and related material properties of LaWN3 were obtained from the Materials Project database (MP-ID: mp-989455, 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   5.64439367
_cell_length_b   5.64439367
_cell_length_c   5.64439342
_cell_angle_alpha   60.62105804
_cell_angle_beta   60.62105804
_cell_angle_gamma   60.62105723
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaWN3
_chemical_formula_sum   'La2 W2 N6'
_cell_volume   128.93932838
_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  0.75000000  0.75000000  0.75000000  1.0
  La  La1  1  0.25000000  0.25000000  0.25000000  1.0
  W  W2  1  0.00000000  0.00000000  0.00000000  1.0
  W  W3  1  0.50000000  0.50000000  0.50000000  1.0
  N  N4  1  0.30120200  0.75000000  0.19879800  1.0
  N  N5  1  0.19879800  0.30120200  0.75000000  1.0
  N  N6  1  0.69879800  0.25000000  0.80120200  1.0
  N  N7  1  0.25000000  0.80120200  0.69879800  1.0
  N  N8  1  0.75000000  0.19879800  0.30120200  1.0
  N  N9  1  0.80120200  0.69879800  0.25000000  1.0

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