LaOsN3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-989588 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

LaOsN3

MP-ID

mp-989588

Elements

Sites

Density

10.0181

g/cm³

Volume

123.04

Å³

Cell a

5.5703

Cell b

5.5703

Cell c

5.5703

α Angle

60.30

β Angle

60.30

γ Angle

60.30

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 18)

2θ	d (Å)	I	hkl
22.52	3.9476	9.8	(1,1,0)
31.99	2.7977	99.9	(1,0,-1)
32.14	2.7851	100.0	(2,1,1)
45.98	1.9738	49.0	(2,2,0)
51.68	1.7686	2.0	(2,1,-1)
51.88	1.7623	2.2	(3,2,1)
57.01	1.6153	7.0	(1,1,-2)
57.01	1.6153	14.0	(2,-1,-1)
57.11	1.6128	13.5	(1,0,3)
57.11	1.6128	27.0	(3,1,0)
57.39	1.6056	19.8	(3,3,2)
66.89	1.3989	15.1	(2,0,-2)
67.23	1.3926	15.3	(4,2,2)
76.15	1.2501	17.2	(3,2,-1)
76.40	1.2467	17.4	(4,3,1)
84.98	1.1413	2.6	(0,0,4)
84.98	1.1413	5.2	(4,0,0)
85.62	1.1345	2.7	(4,4,4)

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Energy Properties

Formation Energy/atom

-0.57556

eV/atom

Energy/atom

-8.81120

eV/atom

Energy above Hull

0.0368

eV/atom

Uncorrected Energy

-8.5946

eV/atom

Volume/atom

12.30

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

0.550

Family

Interstitial Alloy

Matrix Element

N · 0.600

Related Tasks

Related computation task IDs (5)

aaadcfty aaadoicj aaadvuih aaaeqhkn aaafbhat

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989588

Reference Citation

The crystal structure and related material properties of LaOsN3 were obtained from the Materials Project database (MP-ID: mp-989588, 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   5.57031831
_cell_length_b   5.57031831
_cell_length_c   5.57031855
_cell_angle_alpha   60.29869774
_cell_angle_beta   60.29869774
_cell_angle_gamma   60.29869398
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaOsN3
_chemical_formula_sum   'La2 Os2 N6'
_cell_volume   123.04124639
_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  0.25000000  0.25000000  0.25000000  1.0
  La  La1  1  0.75000000  0.75000000  0.75000000  1.0
  Os  Os2  1  0.00000000  0.00000000  0.00000000  1.0
  Os  Os3  1  0.50000000  0.50000000  0.50000000  1.0
  N  N4  1  0.70607200  0.79392800  0.25000000  1.0
  N  N5  1  0.79392800  0.25000000  0.70607200  1.0
  N  N6  1  0.29392800  0.20607200  0.75000000  1.0
  N  N7  1  0.25000000  0.70607200  0.79392800  1.0
  N  N8  1  0.75000000  0.29392800  0.20607200  1.0
  N  N9  1  0.20607200  0.75000000  0.29392800  1.0

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