LiGa3
Traditional Materials TRAMP-ID: mp-1185352 · Space group: P6_3/mmc (#194)
Basic Information
Formula
LiGa3
MP-ID
mp-1185352
Elements
2
Sites
8
Density
5.5264
g/cm³
Volume
129.87
ų
Cell a
5.6174
Å
Cell b
5.6174
Å
Cell c
4.7525
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 |
|---|---|---|---|
| 18.24 | 4.8648 | 18.7 | (1,0,-1,0) |
| 26.21 | 3.3995 | 48.2 | (1,0,-1,1) |
| 31.86 | 2.8087 | 6.5 | (1,1,-2,0) |
| 31.86 | 2.8087 | 12.9 | (2,-1,-1,0) |
| 36.96 | 2.4324 | 23.5 | (2,0,-2,0) |
| 36.96 | 2.4324 | 11.8 | (2,-2,0,0) |
| 37.86 | 2.3762 | 44.0 | (0,0,0,2) |
| 41.71 | 2.1653 | 100.0 | (2,0,-2,1) |
| 41.71 | 2.1653 | 50.0 | (2,-2,0,1) |
| 42.33 | 2.1351 | 4.3 | (1,0,-1,2) |
| 49.58 | 1.8387 | 2.8 | (3,-1,-2,0) |
| 50.30 | 1.8141 | 10.5 | (2,-1,-1,2) |
| 53.43 | 1.7148 | 8.6 | (3,-1,-2,1) |
| 53.43 | 1.7148 | 4.3 | (3,-2,-1,1) |
| 53.94 | 1.6998 | 15.4 | (2,0,-2,2) |
| 53.94 | 1.6998 | 7.7 | (2,-2,0,2) |
| 56.77 | 1.6216 | 2.4 | (3,0,-3,0) |
| 56.77 | 1.6216 | 1.2 | (3,-3,0,0) |
| 61.57 | 1.5063 | 4.2 | (1,0,-1,3) |
| 64.03 | 1.4542 | 2.5 | (3,-1,-2,2) |
| 66.59 | 1.4043 | 7.9 | (2,2,-4,0) |
| 66.59 | 1.4043 | 15.9 | (4,-2,-2,0) |
| 70.28 | 1.3394 | 2.5 | (3,0,-3,2) |
| 70.28 | 1.3394 | 1.2 | (3,-3,0,2) |
Energy Properties
Formation Energy/atom
-0.14875
eV/atom
Energy/atom
-9.32751
eV/atom
Energy above Hull
0.1055
eV/atom
Uncorrected Energy
-9.3275
eV/atom
Volume/atom
16.23
ų
c/a Ratio
0.8460
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 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
0.651
Family
Binary Alloy
Matrix Element
Ga · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1185352
Reference Citation
The crystal structure and related material properties of LiGa3 were obtained from the Materials Project database (MP-ID: mp-1185352, 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_LiGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61735518
_cell_length_b 5.61735518
_cell_length_c 4.75247352
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998987
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGa3
_chemical_formula_sum 'Li2 Ga6'
_cell_volume 129.87158813
_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
Ga Ga2 1 0.83316936 0.16683064 0.75000000 1.0
Ga Ga3 1 0.33366028 0.16683064 0.75000000 1.0
Ga Ga4 1 0.83316936 0.66633972 0.75000000 1.0
Ga Ga5 1 0.16683064 0.83316936 0.25000000 1.0
Ga Ga6 1 0.66633972 0.83316936 0.25000000 1.0
Ga Ga7 1 0.16683064 0.33366028 0.25000000 1.0
