LiZn3
Traditional Materials TRAMP-ID: mp-975799 · Space group: P6_3/mmc (#194)
Basic Information
Formula
LiZn3
MP-ID
mp-975799
Elements
2
Sites
8
Density
6.1222
g/cm³
Volume
110.21
ų
Cell a
5.4171
Å
Cell b
5.4171
Å
Cell c
4.3368
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 |
|---|---|---|---|
| 18.92 | 4.6913 | 6.2 | (1,0,-1,0) |
| 18.92 | 4.6913 | 12.5 | (1,-1,0,0) |
| 28.02 | 3.1846 | 48.3 | (1,0,-1,1) |
| 33.07 | 2.7085 | 6.8 | (1,1,-2,0) |
| 33.07 | 2.7085 | 13.6 | (2,-1,-1,0) |
| 38.37 | 2.3457 | 24.6 | (2,0,-2,0) |
| 38.37 | 2.3457 | 12.3 | (2,-2,0,0) |
| 41.65 | 2.1684 | 38.9 | (0,0,0,2) |
| 43.88 | 2.0632 | 100.0 | (2,0,-2,1) |
| 43.88 | 2.0632 | 50.0 | (2,-2,0,1) |
| 46.12 | 1.9683 | 3.6 | (1,0,-1,2) |
| 51.54 | 1.7732 | 2.1 | (3,-1,-2,0) |
| 54.18 | 1.6928 | 9.5 | (2,-1,-1,2) |
| 56.03 | 1.6413 | 6.1 | (3,-1,-2,1) |
| 56.03 | 1.6413 | 6.1 | (3,-2,-1,1) |
| 57.92 | 1.5923 | 7.0 | (2,0,-2,2) |
| 57.92 | 1.5923 | 14.0 | (2,-2,0,2) |
| 59.07 | 1.5638 | 1.2 | (3,0,-3,0) |
| 59.07 | 1.5638 | 2.4 | (3,-3,0,0) |
| 67.84 | 1.3815 | 3.5 | (1,0,-1,3) |
| 68.34 | 1.3727 | 2.2 | (3,-1,-2,2) |
| 69.40 | 1.3543 | 7.8 | (2,2,-4,0) |
| 69.40 | 1.3543 | 7.8 | (4,-2,-2,0) |
| 69.40 | 1.3543 | 7.8 | (2,-4,2,0) |
Energy Properties
Formation Energy/atom
-0.15925
eV/atom
Energy/atom
-7.43888
eV/atom
Energy above Hull
0.0054
eV/atom
Uncorrected Energy
-7.4389
eV/atom
Volume/atom
13.78
ų
c/a Ratio
0.8006
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
Zn · 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
0.883
Family
Zn-based Alloy
Matrix Element
Zn · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-975799
Reference Citation
The crystal structure and related material properties of LiZn3 were obtained from the Materials Project database (MP-ID: mp-975799, 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_LiZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41706095
_cell_length_b 5.41706050
_cell_length_c 4.33682962
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999035
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiZn3
_chemical_formula_sum 'Li2 Zn6'
_cell_volume 110.21239566
_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 0.25000100 1.0
Li Li1 1 0.33333400 0.66666800 0.75000200 1.0
Zn Zn2 1 0.66507462 0.83253781 0.25000100 1.0
Zn Zn3 1 0.16746219 0.33492338 0.25000100 1.0
Zn Zn4 1 0.83253581 0.16746319 0.75000200 1.0
Zn Zn5 1 0.33492538 0.16746319 0.75000200 1.0
Zn Zn6 1 0.83253681 0.66507562 0.75000200 1.0
Zn Zn7 1 0.16746319 0.83253781 0.25000100 1.0
