LiLu3
Traditional Materials TRAMP-ID: mp-973493 · Space group: P6_3/mmc (#194)
Basic Information
Formula
LiLu3
MP-ID
mp-973493
Elements
2
Sites
8
Density
8.0539
g/cm³
Volume
219.31
ų
Cell a
6.8393
Å
Cell b
6.8393
Å
Cell c
5.4138
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 |
|---|---|---|---|
| 14.96 | 5.9230 | 11.4 | (1,0,-1,0) |
| 22.25 | 3.9960 | 32.2 | (1,0,-1,1) |
| 26.06 | 3.4197 | 14.1 | (2,-1,-1,0) |
| 30.18 | 2.9615 | 23.7 | (2,0,-2,0) |
| 33.09 | 2.7069 | 24.9 | (0,0,0,2) |
| 34.52 | 2.5982 | 100.0 | (2,0,-2,1) |
| 36.50 | 2.4620 | 2.6 | (1,0,-1,2) |
| 40.29 | 2.2387 | 2.8 | (3,-1,-2,0) |
| 42.60 | 2.1224 | 7.7 | (2,-1,-1,2) |
| 43.76 | 2.0688 | 9.9 | (3,-1,-2,1) |
| 45.39 | 1.9980 | 15.6 | (2,0,-2,2) |
| 45.97 | 1.9743 | 3.1 | (3,0,-3,0) |
| 53.05 | 1.7263 | 3.2 | (1,0,-1,3) |
| 53.09 | 1.7251 | 1.7 | (3,-1,-2,2) |
| 53.60 | 1.7098 | 19.2 | (4,-2,-2,0) |
| 57.80 | 1.5951 | 3.2 | (3,0,-3,2) |
| 58.74 | 1.5720 | 1.6 | (4,-3,-1,1) |
| 58.74 | 1.5720 | 3.1 | (4,-1,-3,1) |
| 60.03 | 1.5410 | 20.6 | (2,0,-2,3) |
| 62.75 | 1.4808 | 3.0 | (4,0,-4,0) |
| 64.46 | 1.4456 | 22.1 | (4,-2,-2,2) |
| 65.33 | 1.4283 | 5.3 | (4,-4,0,1) |
| 65.33 | 1.4283 | 10.6 | (4,0,-4,1) |
| 66.56 | 1.4050 | 2.9 | (3,-1,-2,3) |
Energy Properties
Formation Energy/atom
0.17616
eV/atom
Energy/atom
-28.98042
eV/atom
Energy above Hull
0.1762
eV/atom
Uncorrected Energy
-3.6918
eV/atom
Volume/atom
27.41
ų
c/a Ratio
0.7916
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0088
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Lu · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.604
Family
Binary Alloy
Matrix Element
Lu · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-973493
Reference Citation
The crystal structure and related material properties of LiLu3 were obtained from the Materials Project database (MP-ID: mp-973493, 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_LiLu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83932458
_cell_length_b 6.83932458
_cell_length_c 5.41376300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000562
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLu3
_chemical_formula_sum 'Li2 Lu6'
_cell_volume 219.30891017
_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 0.66666700 0.33333300 0.25000000 1.0
Li Li1 1 0.33333300 0.66666700 0.75000000 1.0
Lu Lu2 1 0.83213400 0.16786600 0.75000000 1.0
Lu Lu3 1 0.33573100 0.16786600 0.75000000 1.0
Lu Lu4 1 0.83213400 0.66426900 0.75000000 1.0
Lu Lu5 1 0.16786600 0.83213400 0.25000000 1.0
Lu Lu6 1 0.66426900 0.83213400 0.25000000 1.0
Lu Lu7 1 0.16786600 0.33573100 0.25000000 1.0
