Li3Hg
Traditional Materials TRAMP-ID: mp-1185205 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Li3Hg
MP-ID
mp-1185205
Elements
2
Sites
8
Density
5.2654
g/cm³
Volume
139.65
ų
Cell a
5.8600
Å
Cell b
5.8600
Å
Cell c
4.6960
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 |
|---|---|---|---|
| 17.48 | 5.0749 | 42.1 | (1,0,-1,0) |
| 25.85 | 3.4468 | 100.0 | (1,0,-1,1) |
| 30.51 | 2.9300 | 44.6 | (2,-1,-1,0) |
| 35.37 | 2.5374 | 9.3 | (2,0,-2,0) |
| 38.33 | 2.3480 | 10.0 | (0,0,0,2) |
| 40.40 | 2.2324 | 38.8 | (2,0,-2,1) |
| 42.42 | 2.1310 | 9.4 | (1,0,-1,2) |
| 47.40 | 1.9181 | 6.6 | (3,-1,-2,0) |
| 49.76 | 1.8323 | 23.5 | (2,-1,-1,2) |
| 51.46 | 1.7757 | 32.3 | (3,-1,-2,1) |
| 53.15 | 1.7234 | 3.9 | (2,0,-2,2) |
| 53.15 | 1.7234 | 2.0 | (2,-2,0,2) |
| 54.22 | 1.6916 | 9.1 | (3,0,-3,0) |
| 62.05 | 1.4958 | 9.1 | (1,0,-1,3) |
| 62.53 | 1.4855 | 5.8 | (3,-1,-2,2) |
| 63.50 | 1.4650 | 2.3 | (2,2,-4,0) |
| 63.50 | 1.4650 | 4.6 | (4,-2,-2,0) |
| 66.42 | 1.4075 | 2.6 | (4,-1,-3,0) |
| 68.34 | 1.3725 | 9.2 | (3,0,-3,2) |
| 69.75 | 1.3483 | 4.4 | (3,1,-4,1) |
| 69.75 | 1.3483 | 8.7 | (4,-1,-3,1) |
| 70.71 | 1.3322 | 7.6 | (2,0,-2,3) |
| 74.84 | 1.2687 | 1.1 | (4,0,-4,0) |
| 76.67 | 1.2429 | 8.2 | (4,-2,-2,2) |
Energy Properties
Formation Energy/atom
-0.27972
eV/atom
Energy/atom
-14.41170
eV/atom
Energy above Hull
0.0155
eV/atom
Uncorrected Energy
-14.4117
eV/atom
Volume/atom
17.46
ų
c/a Ratio
0.8014
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0306
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000220
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
0.631
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-1185205
Reference Citation
The crystal structure and related material properties of Li3Hg were obtained from the Materials Project database (MP-ID: mp-1185205, 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_Li3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85997038
_cell_length_b 5.85997038
_cell_length_c 4.69602977
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999724
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Hg
_chemical_formula_sum 'Li6 Hg2'
_cell_volume 139.65366133
_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 0.17373001 0.34746102 0.25000000 1.0
Li Li1 1 0.65253898 0.82626999 0.25000000 1.0
Li Li2 1 0.17373001 0.82626999 0.25000000 1.0
Li Li3 1 0.82626999 0.65253898 0.75000000 1.0
Li Li4 1 0.34746102 0.17373001 0.75000000 1.0
Li Li5 1 0.82626999 0.17373001 0.75000000 1.0
Hg Hg6 1 0.33333300 0.66666700 0.75000000 1.0
Hg Hg7 1 0.66666700 0.33333300 0.25000000 1.0
