LiU
Traditional Materials TRAMP-ID: mp-1185249 · Space group: P-6m2 (#187)
Basic Information
Formula
LiU
MP-ID
mp-1185249
Elements
2
Sites
2
Density
10.3096
g/cm³
Volume
39.46
ų
Cell a
2.8456
Å
Cell b
2.8456
Å
Cell c
5.6266
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 15.75 | 5.6266 | 100.0 | (0,0,0,1) |
| 31.81 | 2.8133 | 21.0 | (0,0,0,2) |
| 36.46 | 2.4644 | 13.7 | (1,0,-1,0) |
| 36.46 | 2.4644 | 13.7 | (0,1,-1,0) |
| 36.46 | 2.4643 | 13.7 | (1,-1,0,0) |
| 39.94 | 2.2574 | 22.5 | (1,0,-1,1) |
| 39.94 | 2.2574 | 11.2 | (0,1,-1,-1) |
| 39.94 | 2.2574 | 11.2 | (0,1,-1,1) |
| 39.94 | 2.2573 | 22.5 | (1,-1,0,1) |
| 48.54 | 1.8755 | 6.1 | (0,0,0,3) |
| 49.15 | 1.8537 | 12.0 | (1,0,-1,2) |
| 49.15 | 1.8537 | 12.0 | (0,1,-1,2) |
| 49.15 | 1.8537 | 6.0 | (1,-1,0,2) |
| 49.15 | 1.8537 | 6.0 | (1,-1,0,-2) |
| 62.20 | 1.4925 | 6.4 | (1,0,-1,3) |
| 62.20 | 1.4925 | 3.2 | (0,1,-1,-3) |
| 62.20 | 1.4925 | 3.2 | (0,1,-1,3) |
| 62.20 | 1.4925 | 3.2 | (1,-1,0,3) |
| 62.20 | 1.4925 | 3.2 | (1,-1,0,-3) |
| 65.62 | 1.4228 | 2.8 | (1,1,-2,0) |
| 65.62 | 1.4228 | 2.8 | (2,-1,-1,0) |
| 65.62 | 1.4228 | 2.8 | (1,-2,1,0) |
| 66.47 | 1.4067 | 2.7 | (0,0,0,4) |
| 67.96 | 1.3794 | 4.7 | (1,1,-2,1) |
Energy Properties
Formation Energy/atom
0.34036
eV/atom
Energy/atom
-40.82401
eV/atom
Energy above Hull
0.3404
eV/atom
Uncorrected Energy
-6.2598
eV/atom
Volume/atom
19.73
ų
c/a Ratio
1.9773
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.0456
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.026500
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.344
Family
Binary Alloy
Matrix Element
Li · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1185249
Reference Citation
The crystal structure and related material properties of LiU were obtained from the Materials Project database (MP-ID: mp-1185249, 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_LiU
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84556400
_cell_length_b 2.84556097
_cell_length_c 5.62659900
_cell_angle_alpha 90.00000882
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99837266
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiU
_chemical_formula_sum 'Li1 U1'
_cell_volume 39.45662837
_cell_formula_units_Z 1
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 0.66666300 0.33333800 0.75000000 1.0
U U1 1 0.33333600 0.66666300 0.25000000 1.0
