LaOsN3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-989641 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

LaOsN3

MP-ID

mp-989641

Elements

Sites

Density

9.1675

g/cm³

Volume

134.46

Å³

Cell a

4.7667

Cell b

3.8370

Cell c

7.4085

α Angle

82.88

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

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 24)

2θ	d (Å)	I	hkl
12.04	7.3515	100.0	(0,0,1)
23.36	3.8074	8.9	(0,1,0)
24.21	3.6757	2.0	(0,0,2)
24.97	3.5661	15.9	(0,1,1)
27.69	3.2219	55.4	(0,1,-1)
30.04	2.9749	11.1	(1,1,0)
30.72	2.9108	98.5	(1,0,2)
31.33	2.8554	82.3	(1,1,1)
31.67	2.8251	44.0	(0,1,2)
33.57	2.6693	82.2	(1,1,-1)
36.00	2.4946	9.9	(0,1,-2)
36.67	2.4505	1.4	(0,0,3)
36.99	2.4303	28.1	(1,1,2)
37.74	2.3834	72.7	(2,0,0)
39.76	2.2672	12.2	(2,0,1)
41.43	2.1794	84.7	(1,0,3)
44.87	2.0202	3.3	(2,1,0)
45.79	1.9815	7.2	(2,1,1)
46.49	1.9534	8.7	(0,1,-3)
47.45	1.9161	26.9	(2,1,-1)
47.78	1.9037	20.3	(0,2,0)
47.85	1.9010	22.9	(0,2,1)
49.60	1.8379	1.1	(0,0,4)
50.07	1.8217	24.6	(2,1,2)

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Energy Properties

Formation Energy/atom

-0.58746

eV/atom

Energy/atom

-8.82311

eV/atom

Energy above Hull

0.0249

eV/atom

Uncorrected Energy

-8.6065

eV/atom

Volume/atom

13.45

Å³

c/a Ratio

1.5542

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

0.1172

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

0.558

Family

Interstitial Alloy

Matrix Element

N · 0.600

Related Tasks

Related computation task IDs (5)

aaadcjlw aaadoiju aaadvrdu aaaeqbdi aaafbgvx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989641

Reference Citation

The crystal structure and related material properties of LaOsN3 were obtained from the Materials Project database (MP-ID: mp-989641, 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   4.76671900
_cell_length_b   3.83698300
_cell_length_c   7.40852622
_cell_angle_alpha   82.88486302
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaOsN3
_chemical_formula_sum   'La2 Os2 N6'
_cell_volume   134.45715278
_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  0.91947400  0.28720700  1.0
  La  La1  1  0.75000000  0.08052600  0.71279300  1.0
  Os  Os2  1  0.75000000  0.48367900  0.09402900  1.0
  Os  Os3  1  0.25000000  0.51632100  0.90597100  1.0
  N  N4  1  0.25000000  0.53862500  0.63160500  1.0
  N  N5  1  0.75000000  0.46137500  0.36839500  1.0
  N  N6  1  0.75000000  0.98543100  0.09278500  1.0
  N  N7  1  0.25000000  0.29732700  0.53475200  1.0
  N  N8  1  0.75000000  0.70267300  0.46524800  1.0
  N  N9  1  0.25000000  0.01456900  0.90721500  1.0

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