LaOsN3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-989564 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

LaOsN3

MP-ID

mp-989564

Elements

Sites

Density

9.9961

g/cm³

Volume

61.66

Å³

Cell a

3.9506

Cell b

3.9506

Cell c

3.9506

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 9)

2θ	d (Å)	I	hkl
22.51	3.9506	5.1	(1,0,0)
32.04	2.7935	100.0	(1,1,0)
45.94	1.9753	25.0	(2,0,0)
51.74	1.7667	2.1	(2,1,0)
57.11	1.6128	39.9	(2,1,1)
67.00	1.3967	15.7	(2,2,0)
71.67	1.3169	1.0	(3,0,0)
76.21	1.2493	17.3	(3,1,0)
85.06	1.1404	5.5	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.55917

eV/atom

Energy/atom

-8.79481

eV/atom

Energy above Hull

0.0532

eV/atom

Uncorrected Energy

-8.5782

eV/atom

Volume/atom

12.33

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

243.043

GPa

G_VRH

92.446

GPa

Young's Modulus E

246.131

GPa

Poisson Ratio ν

0.331

Pugh Ratio K/G

2.629

Vickers Hardness Est.

6.118

GPa

Ductility

Brittle

Anisotropy

0.156

Lame λ

181.412

GPa

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

0.539

Family

Interstitial Alloy

Matrix Element

N · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1560

Homogeneous Poisson ν

0.3310

Debye Temperature

439.4

Sound Velocity

3,410.6

m/s

Homogeneity

0.3310

Related Tasks

Related computation task IDs (5)

aaaddrsr aaadnzzj aaadwdcg aaaetetd aaafizuj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989564

Reference Citation

The crystal structure and related material properties of LaOsN3 were obtained from the Materials Project database (MP-ID: mp-989564, 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_LaOsN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95055500
_cell_length_b   3.95055500
_cell_length_c   3.95055500
_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   'La1 Os1 N3'
_cell_volume   61.65585681
_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  0.50000000  0.50000000  0.50000000  1.0
  Os  Os1  1  0.00000000  0.00000000  0.00000000  1.0
  N  N2  1  0.50000000  0.00000000  0.00000000  1.0
  N  N3  1  0.00000000  0.50000000  0.00000000  1.0
  N  N4  1  0.00000000  0.00000000  0.50000000  1.0

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