Mg5Hg
Traditional Materials TRAMP-ID: mp-973295 · Space group: R32 (#155)
Basic Information
Formula
Mg5Hg
MP-ID
mp-973295
Elements
2
Sites
6
Density
4.1562
g/cm³
Volume
128.70
ų
Cell a
5.4137
Å
Cell b
5.4137
Å
Cell c
5.9266
Å
α Angle
116.70
°
β Angle
63.30
°
γ Angle
119.90
°
Space Group
R32
Point Group
32
Crystal System
Trigonal
Bravais Lattice
hR
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 17.51 | 5.0653 | 100.0 | (0,0,1) |
| 19.77 | 4.4901 | 78.0 | (1,0,0) |
| 19.77 | 4.4901 | 78.0 | (0,1,0) |
| 19.88 | 4.4661 | 77.0 | (1,-1,1) |
| 22.20 | 4.0050 | 57.5 | (1,-1,0) |
| 22.31 | 3.9846 | 56.8 | (1,0,1) |
| 22.31 | 3.9846 | 56.8 | (0,1,-1) |
| 30.20 | 2.9595 | 54.9 | (1,0,-1) |
| 30.43 | 2.9376 | 26.7 | (1,-1,2) |
| 33.04 | 2.7110 | 36.6 | (1,1,0) |
| 33.10 | 2.7068 | 36.6 | (2,-1,1) |
| 33.10 | 2.7068 | 36.6 | (1,-2,1) |
| 35.04 | 2.5607 | 19.5 | (1,-1,-1) |
| 35.26 | 2.5456 | 19.4 | (1,0,2) |
| 35.26 | 2.5456 | 19.4 | (0,1,-2) |
| 35.44 | 2.5326 | 66.1 | (0,0,2) |
| 37.55 | 2.3953 | 46.3 | (2,-1,0) |
| 37.55 | 2.3953 | 46.3 | (1,-2,0) |
| 37.63 | 2.3902 | 46.1 | (1,1,1) |
| 37.63 | 2.3902 | 46.1 | (1,1,-1) |
| 37.81 | 2.3793 | 45.4 | (2,-1,2) |
| 37.81 | 2.3793 | 45.4 | (1,-2,2) |
| 38.84 | 2.3188 | 14.0 | (2,-2,1) |
| 38.86 | 2.3175 | 13.9 | (2,0,1) |
Energy Properties
Formation Energy/atom
-0.05389
eV/atom
Energy/atom
-1.46423
eV/atom
Energy above Hull
0.0341
eV/atom
Uncorrected Energy
-11.7748
eV/atom
Volume/atom
21.45
ų
c/a Ratio
1.0947
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
Mg · 0.833
Element Family
N/A
Solute Fraction
0.167
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.775
Family
Mg-based Alloy
Matrix Element
Mg · 0.833
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-973295
Reference Citation
The crystal structure and related material properties of Mg5Hg were obtained from the Materials Project database (MP-ID: mp-973295, 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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Mg5Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41370170
_cell_length_b 5.41369779
_cell_length_c 5.92655317
_cell_angle_alpha 116.70411363
_cell_angle_beta 63.29586422
_cell_angle_gamma 119.89821488
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Hg
_chemical_formula_sum 'Mg5 Hg1'
_cell_volume 128.69591426
_cell_formula_units_Z 1
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
Mg Mg0 1 0.99351110 0.99945572 0.99906093 1.0
Mg Mg1 1 0.67295265 0.33961777 0.99999930 1.0
Mg Mg2 1 0.33278854 0.66017669 0.00093726 1.0
Mg Mg3 1 0.50042431 0.83373794 0.50064595 1.0
Mg Mg4 1 0.16707072 0.16709147 0.49935108 1.0
Hg Hg5 1 0.83324868 0.49991741 0.50000147 1.0
