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Li3Lu

Traditional Materials TRA

MP-ID: mp-1185208 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Li3Lu
MP-ID
mp-1185208
Elements
2
Sites
8
Density
3.6451
g/cm³
Volume
178.39
ų
Cell a
6.4162
Å
Cell b
6.4162
Å
Cell c
5.0036
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)
2θd (Å)Ihkl
15.95 5.5566 40.3 (1,0,-1,0)
23.93 3.7183 100.0 (1,0,-1,1)
27.81 3.2081 15.2 (1,1,-2,0)
27.81 3.2081 30.4 (2,-1,-1,0)
32.22 2.7783 9.8 (2,0,-2,0)
35.90 2.5018 9.8 (0,0,0,2)
37.01 2.4290 40.4 (2,0,-2,1)
39.50 2.2812 8.7 (1,0,-1,2)
43.07 2.1002 7.6 (3,-1,-2,0)
46.00 1.9728 7.9 (1,1,-2,2)
46.00 1.9728 15.7 (2,-1,-1,2)
46.92 1.9365 32.5 (3,-1,-2,1)
49.00 1.8591 6.1 (2,0,-2,2)
49.19 1.8522 9.6 (3,0,-3,0)
57.28 1.6085 2.2 (2,1,-3,2)
57.28 1.6085 4.4 (3,-1,-2,2)
57.45 1.6040 2.5 (2,2,-4,0)
57.45 1.6040 5.0 (4,-2,-2,0)
57.71 1.5975 9.1 (1,0,-1,3)
60.03 1.5411 1.7 (4,-1,-3,0)
62.38 1.4886 6.3 (3,0,-3,2)
62.38 1.4886 3.2 (3,-3,0,2)
63.12 1.4728 9.4 (4,-1,-3,1)
63.12 1.4728 4.7 (4,-3,-1,1)
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Energy Properties

Formation Energy/atom
0.21220
eV/atom
Energy/atom
-11.09780
eV/atom
Energy above Hull
0.2122
eV/atom
Uncorrected Energy
-2.3497
eV/atom
Volume/atom
22.30
ų
c/a Ratio
0.7798

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0026
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 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
0.500
Family
Binary Alloy
Matrix Element
Li · 0.750

Related Tasks

Related computation task IDs (1)
aaadbjrw

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1185208
Reference Citation

The crystal structure and related material properties of Li3Lu were obtained from the Materials Project database (MP-ID: mp-1185208, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Li3Lu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41617924
_cell_length_b   6.41617924
_cell_length_c   5.00358000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999218
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Lu
_chemical_formula_sum   'Li6 Lu2'
_cell_volume   178.38752892
_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  0.84700100  0.15299900  0.75000000  1.0
  Li  Li1  1  0.30599900  0.15299900  0.75000000  1.0
  Li  Li2  1  0.84700100  0.69400100  0.75000000  1.0
  Li  Li3  1  0.15299900  0.84700100  0.25000000  1.0
  Li  Li4  1  0.69400100  0.84700100  0.25000000  1.0
  Li  Li5  1  0.15299900  0.30599900  0.25000000  1.0
  Lu  Lu6  1  0.66666700  0.33333300  0.25000000  1.0
  Lu  Lu7  1  0.33333300  0.66666700  0.75000000  1.0
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