Basic Information
Formula
LiUN2
MP-ID
mp-31066
Elements
3
Sites
8
Density
8.4984
g/cm³
Volume
106.68
ų
Cell a
4.3905
Å
Cell b
4.3905
Å
Cell c
6.3456
Å
α Angle
110.24
°
β Angle
110.24
°
γ Angle
90.00
°
Space Group
I4_1/amd
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 21.78 | 4.0811 | 100.0 | (1,0,0) |
| 31.68 | 2.8246 | 23.3 | (1,0,-2) |
| 31.68 | 2.8246 | 7.8 | (0,1,1) |
| 32.35 | 2.7671 | 21.9 | (0,0,2) |
| 33.08 | 2.7076 | 44.2 | (1,1,-2) |
| 33.08 | 2.7076 | 14.7 | (1,-1,-1) |
| 41.12 | 2.1952 | 12.6 | (2,0,-1) |
| 41.12 | 2.1952 | 12.6 | (0,2,-1) |
| 45.91 | 1.9767 | 12.6 | (1,0,-3) |
| 45.91 | 1.9767 | 4.2 | (0,1,2) |
| 47.00 | 1.9333 | 23.8 | (2,1,-2) |
| 47.00 | 1.9333 | 3.4 | (1,-2,0) |
| 52.82 | 1.7333 | 10.0 | (2,1,-3) |
| 52.82 | 1.7333 | 6.0 | (2,-1,-2) |
| 53.27 | 1.7198 | 16.2 | (2,0,-3) |
| 53.27 | 1.7198 | 5.4 | (0,2,1) |
| 58.17 | 1.5859 | 11.4 | (1,-1,3) |
| 58.17 | 1.5859 | 3.8 | (1,-1,-3) |
| 59.56 | 1.5523 | 8.4 | (2,2,-2) |
| 62.42 | 1.4877 | 3.6 | (1,0,-4) |
| 62.42 | 1.4877 | 1.2 | (0,1,3) |
| 63.31 | 1.4689 | 8.1 | (2,1,-4) |
| 63.31 | 1.4689 | 4.8 | (2,-1,-3) |
| 64.19 | 1.4509 | 1.4 | (3,0,-1) |
Energy Properties
Formation Energy/atom
-1.48909
eV/atom
Energy/atom
-26.63565
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.6357
eV/atom
Volume/atom
13.33
ų
c/a Ratio
1.4453
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.018750
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.469
Family
Interstitial Alloy
Matrix Element
N · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31066
Reference Citation
The crystal structure and related material properties of LiUN2 were obtained from the Materials Project database (MP-ID: mp-31066, 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_LiUN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39045799
_cell_length_b 4.39045752
_cell_length_c 6.34555762
_cell_angle_alpha 110.23964956
_cell_angle_beta 110.23963649
_cell_angle_gamma 89.99999481
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiUN2
_chemical_formula_sum 'Li2 U2 N4'
_cell_volume 106.67906135
_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 0.12500000 0.37500000 0.75000000 1.0
Li Li1 1 0.87500000 0.62500000 0.25000000 1.0
U U2 1 0.62500000 0.87500000 0.75000000 1.0
U U3 1 0.37500000 0.12500000 0.25000000 1.0
N N4 1 0.41633602 0.66633602 0.33267103 1.0
N N5 1 0.16633602 0.91633602 0.83267103 1.0
N N6 1 0.83366398 0.08366398 0.16732897 1.0
N N7 1 0.58366398 0.33366398 0.66732897 1.0
