Basic Information
Formula
LaOsN3
MP-ID
mp-989641
Elements
3
Sites
10
Density
9.1675
g/cm³
Volume
134.46
ų
Cell a
4.7667
Å
Cell b
3.8370
Å
Cell c
7.4085
Å
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
mP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
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) |
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
ų
c/a Ratio
1.5542
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.600
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
0
Phase Tendency
AM
Related Tasks
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
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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
