Li6OsN4
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-1029826 · Space group: P4_2/nmc (#137)
Basic Information
Formula
Li6OsN4
MP-ID
mp-1029826
Elements
3
Sites
22
Density
4.4836
g/cm³
Volume
213.25
ų
Cell a
6.6887
Å
Cell b
6.6887
Å
Cell c
4.7666
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/nmc
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
Yes
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 |
|---|---|---|---|
| 18.76 | 4.7296 | 63.9 | (1,1,0) |
| 22.91 | 3.8818 | 100.0 | (1,0,1) |
| 26.65 | 3.3444 | 28.7 | (2,0,0) |
| 32.71 | 2.7377 | 2.6 | (2,0,1) |
| 35.43 | 2.5337 | 54.4 | (2,1,1) |
| 37.75 | 2.3833 | 6.0 | (0,0,2) |
| 38.05 | 2.3648 | 9.1 | (2,2,0) |
| 42.47 | 2.1284 | 18.3 | (1,1,2) |
| 42.75 | 2.1152 | 15.6 | (3,1,0) |
| 44.88 | 2.0196 | 20.4 | (3,0,1) |
| 46.81 | 1.9409 | 11.6 | (2,0,2) |
| 52.97 | 1.7288 | 15.0 | (3,2,1) |
| 54.68 | 1.6787 | 13.1 | (2,2,2) |
| 54.91 | 1.6722 | 7.9 | (4,0,0) |
| 58.33 | 1.5820 | 13.6 | (3,1,2) |
| 58.55 | 1.5766 | 3.7 | (3,3,0) |
| 59.83 | 1.5459 | 5.1 | (1,0,3) |
| 60.26 | 1.5358 | 14.2 | (4,1,1) |
| 62.05 | 1.4956 | 6.1 | (4,2,0) |
| 66.65 | 1.4032 | 12.5 | (2,1,3) |
| 68.55 | 1.3689 | 4.2 | (4,0,2) |
| 71.79 | 1.3149 | 4.2 | (3,3,2) |
| 71.99 | 1.3118 | 3.6 | (5,1,0) |
| 73.14 | 1.2939 | 3.5 | (3,0,3) |
Energy Properties
Formation Energy/atom
-0.53801
eV/atom
Energy/atom
-5.63202
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.9855
eV/atom
Volume/atom
9.69
ų
c/a Ratio
0.7126
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0951
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000450
μB/ų
Elastic Properties
KVRH
84.062
GPa
GVRH
64.411
GPa
Young's Modulus E
153.920
GPa
Poisson Ratio ν
0.195
Pugh Ratio K/G
1.305
Vickers Hardness Est.
13.748
GPa
Ductility
Ductile
Anisotropy
0.074
Lame λ
41.121
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.545
Element Family
Alkali-AlkEarth
Solute Fraction
0.455
Interstitial Fraction
0.364
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9165
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.6195
J/mol·K
Ω Parameter
0.0343
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
29.550%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9689
smaller = more stable mixing
VEC
3.091
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-126.842
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8342
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.566
Family
Interstitial Alloy
Matrix Element
Li · 0.545
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0740
Homogeneous Poisson ν
0.1950
Debye Temperature
583.8
K
Sound Velocity
4,182.0
m/s
Homogeneity
0.1950
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1029826
Reference Citation
The crystal structure and related material properties of Li6OsN4 were obtained from the Materials Project database (MP-ID: mp-1029826, 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_Li6OsN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68871745
_cell_length_b 6.68871745
_cell_length_c 4.76661918
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6OsN4
_chemical_formula_sum 'Li12 Os2 N8'
_cell_volume 213.25349486
_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
Li Li0 1 0.50000000 0.00000000 0.60919241 1.0
Li Li1 1 0.00000000 0.50000000 0.89080759 1.0
Li Li2 1 -0.00000000 0.50000000 0.39080759 1.0
Li Li3 1 0.50000000 0.00000000 0.10919241 1.0
Li Li4 1 0.21048535 0.21048535 0.50000000 1.0
Li Li5 1 0.78951465 0.78951465 0.50000000 1.0
Li Li6 1 0.71048535 0.71048535 -0.00000000 1.0
Li Li7 1 0.28951465 0.28951465 -0.00000000 1.0
Li Li8 1 0.21048535 0.78951465 0.50000000 1.0
Li Li9 1 0.78951465 0.21048535 0.50000000 1.0
Li Li10 1 0.71048535 0.28951465 -0.00000000 1.0
Li Li11 1 0.28951465 0.71048535 -0.00000000 1.0
Os Os12 1 0.50000000 0.50000000 0.50000000 1.0
Os Os13 1 0.00000000 0.00000000 -0.00000000 1.0
N N14 1 0.50000000 0.24658684 0.33067938 1.0
N N15 1 0.50000000 0.75341316 0.33067938 1.0
N N16 1 0.00000000 0.74658684 0.16932062 1.0
N N17 1 -0.00000000 0.25341316 0.16932062 1.0
N N18 1 0.24658684 0.50000000 0.66932062 1.0
N N19 1 0.75341316 0.50000000 0.66932062 1.0
N N20 1 0.74658684 0.00000000 0.83067938 1.0
N N21 1 0.25341316 0.00000000 0.83067938 1.0
