LaOsN3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-989607 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

LaOsN3

MP-ID

mp-989607

Elements

Sites

Density

10.0099

g/cm³

Volume

246.28

Å³

Cell a

5.5740

Cell b

5.5788

Cell c

7.9200

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 22)

2θ	d (Å)	I	hkl
22.45	3.9600	2.5	(0,0,2)
22.55	3.9431	5.0	(1,1,0)
32.03	2.7942	100.0	(1,1,2)
32.09	2.7894	25.0	(0,2,0)
32.12	2.7870	24.8	(2,0,0)
45.83	1.9800	12.4	(0,0,4)
46.04	1.9716	24.0	(2,2,0)
51.66	1.7695	1.1	(1,1,4)
51.80	1.7649	1.1	(2,2,2)
57.04	1.6146	10.2	(0,2,4)
57.06	1.6141	10.1	(2,0,4)
57.17	1.6114	20.6	(1,3,2)
57.20	1.6105	19.4	(3,1,2)
66.98	1.3971	15.0	(2,2,4)
67.11	1.3947	3.7	(0,4,0)
67.18	1.3935	3.6	(4,0,0)
76.03	1.2517	8.7	(1,1,6)
76.34	1.2475	8.2	(3,3,2)
76.36	1.2472	4.2	(2,4,0)
76.40	1.2466	4.1	(4,2,0)
85.08	1.1402	3.9	(0,4,4)
85.14	1.1396	3.7	(4,0,4)

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Energy Properties

Formation Energy/atom

-0.57502

eV/atom

Energy/atom

-8.81066

eV/atom

Energy above Hull

0.0373

eV/atom

Uncorrected Energy

-8.5941

eV/atom

Volume/atom

12.31

Å³

c/a Ratio

1.4209

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

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

0.1172

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.243%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7647

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-63.199

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.549

Family

Interstitial Alloy

Matrix Element

N · 0.600

Related Tasks

Related computation task IDs (2)

aaaceipn aaacxidz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989607

Reference Citation

The crystal structure and related material properties of LaOsN3 were obtained from the Materials Project database (MP-ID: mp-989607, 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_LaOsN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57403800
_cell_length_b   5.57876600
_cell_length_c   7.92000500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaOsN3
_chemical_formula_sum   'La4 Os4 N12'
_cell_volume   246.28248460
_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  0.51676300  0.49954500  0.75000000  1.0
  La  La1  1  0.01676300  0.00045500  0.75000000  1.0
  La  La2  1  0.98323700  0.99954500  0.25000000  1.0
  La  La3  1  0.48323700  0.50045500  0.25000000  1.0
  Os  Os4  1  0.00000000  0.50000000  0.50000000  1.0
  Os  Os5  1  0.50000000  0.00000000  0.00000000  1.0
  Os  Os6  1  0.50000000  0.00000000  0.50000000  1.0
  Os  Os7  1  0.00000000  0.50000000  0.00000000  1.0
  N  N8  1  0.22250900  0.77777300  0.02198800  1.0
  N  N9  1  0.77749100  0.22222700  0.52198800  1.0
  N  N10  1  0.77749100  0.22222700  0.97801200  1.0
  N  N11  1  0.49644000  0.95632200  0.75000000  1.0
  N  N12  1  0.99644000  0.54367800  0.75000000  1.0
  N  N13  1  0.50356000  0.04367800  0.25000000  1.0
  N  N14  1  0.22250900  0.77777300  0.47801200  1.0
  N  N15  1  0.72250900  0.72222700  0.47801200  1.0
  N  N16  1  0.72250900  0.72222700  0.02198800  1.0
  N  N17  1  0.27749100  0.27777300  0.52198800  1.0
  N  N18  1  0.00356000  0.45632200  0.25000000  1.0
  N  N19  1  0.27749100  0.27777300  0.97801200  1.0

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