Li3Zn
Traditional Materials TRAMP-ID: mp-1185291 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Li3Zn
MP-ID
mp-1185291
Elements
2
Sites
8
Density
2.2095
g/cm³
Volume
129.61
ų
Cell a
5.6965
Å
Cell b
5.6965
Å
Cell c
4.6122
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 |
|---|---|---|---|
| 17.98 | 4.9333 | 22.0 | (1,-1,0,0) |
| 17.98 | 4.9333 | 43.9 | (1,0,-1,0) |
| 26.46 | 3.3691 | 50.0 | (1,-1,0,1) |
| 26.46 | 3.3691 | 100.0 | (1,0,-1,1) |
| 31.41 | 2.8482 | 43.5 | (2,-1,-1,0) |
| 31.41 | 2.8482 | 21.8 | (1,1,-2,0) |
| 36.42 | 2.4666 | 6.2 | (2,-2,0,0) |
| 36.42 | 2.4666 | 12.4 | (2,0,-2,0) |
| 39.06 | 2.3061 | 20.4 | (0,0,0,2) |
| 41.52 | 2.1751 | 25.6 | (2,-2,0,1) |
| 41.52 | 2.1751 | 51.2 | (2,0,-2,1) |
| 43.31 | 2.0891 | 4.6 | (1,-1,0,2) |
| 43.31 | 2.0891 | 9.2 | (1,0,-1,2) |
| 48.84 | 1.8646 | 2.8 | (3,-2,-1,0) |
| 48.84 | 1.8646 | 2.8 | (3,-1,-2,0) |
| 48.84 | 1.8646 | 2.8 | (2,1,-3,0) |
| 50.95 | 1.7923 | 21.4 | (2,-1,-1,2) |
| 50.95 | 1.7923 | 10.7 | (1,1,-2,2) |
| 52.97 | 1.7287 | 14.6 | (3,-2,-1,1) |
| 52.97 | 1.7287 | 14.6 | (3,-1,-2,1) |
| 52.97 | 1.7287 | 14.6 | (2,1,-3,1) |
| 54.47 | 1.6846 | 3.7 | (2,-2,0,2) |
| 54.47 | 1.6846 | 7.5 | (2,0,-2,2) |
| 55.91 | 1.6444 | 4.0 | (3,-3,0,0) |
Energy Properties
Formation Energy/atom
-0.07788
eV/atom
Energy/atom
-4.09556
eV/atom
Energy above Hull
0.0322
eV/atom
Uncorrected Energy
-4.0956
eV/atom
Volume/atom
16.20
ų
c/a Ratio
0.8097
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0121
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000090
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
0.700
Family
Binary Alloy
Matrix Element
Li · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1185291
Reference Citation
The crystal structure and related material properties of Li3Zn were obtained from the Materials Project database (MP-ID: mp-1185291, 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_Li3Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69645803
_cell_length_b 5.69645803
_cell_length_c 4.61222119
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00013442
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Zn
_chemical_formula_sum 'Li6 Zn2'
_cell_volume 129.61342136
_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 0.17214674 0.34429448 0.25000000 1.0
Li Li1 1 0.65570552 0.82785326 0.25000000 1.0
Li Li2 1 0.17214674 0.82785326 0.25000000 1.0
Li Li3 1 0.82785326 0.65570552 0.75000000 1.0
Li Li4 1 0.34429448 0.17214674 0.75000000 1.0
Li Li5 1 0.82785326 0.17214674 0.75000000 1.0
Zn Zn6 1 0.33333300 0.66666700 0.75000000 1.0
Zn Zn7 1 0.66666700 0.33333300 0.25000000 1.0
