MgHg5
Traditional Materials TRAMP-ID: mp-981382 · Space group: R32 (#155)
Basic Information
Formula
MgHg5
MP-ID
mp-981382
Elements
2
Sites
6
Density
11.2186
g/cm³
Volume
152.05
ų
Cell a
6.4522
Å
Cell b
6.4522
Å
Cell c
6.4522
Å
α Angle
51.53
°
β Angle
51.53
°
γ Angle
51.53
°
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 |
|---|---|---|---|
| 15.88 | 5.5807 | 4.5 | (1,1,1) |
| 19.02 | 4.6651 | 8.0 | (1,0,0) |
| 21.15 | 4.2014 | 6.8 | (1,1,0) |
| 28.14 | 3.1708 | 6.4 | (2,1,1) |
| 31.91 | 2.8045 | 16.2 | (1,0,-1) |
| 31.91 | 2.8045 | 8.1 | (1,-1,0) |
| 32.08 | 2.7903 | 29.2 | (2,2,2) |
| 35.83 | 2.5059 | 100.0 | (2,1,0) |
| 37.41 | 2.4036 | 1.9 | (1,-1,1) |
| 42.11 | 2.1457 | 2.0 | (3,2,2) |
| 45.88 | 1.9781 | 18.1 | (3,2,1) |
| 49.97 | 1.8250 | 2.0 | (2,0,-1) |
| 53.79 | 1.7042 | 1.1 | (3,1,3) |
| 54.58 | 1.6813 | 1.8 | (3,1,0) |
| 56.86 | 1.6192 | 17.7 | (2,-1,-1) |
| 58.29 | 1.5828 | 1.3 | (4,3,3) |
| 59.64 | 1.5502 | 22.8 | (4,3,2) |
| 63.92 | 1.4564 | 1.6 | (4,2,1) |
| 66.70 | 1.4023 | 3.0 | (2,0,-2) |
| 66.80 | 1.4005 | 14.5 | (3,3,0) |
| 66.80 | 1.4005 | 7.2 | (3,0,3) |
| 67.09 | 1.3952 | 3.5 | (4,4,4) |
| 69.06 | 1.3600 | 10.0 | (3,1,-1) |
| 69.06 | 1.3600 | 5.0 | (3,-1,1) |
Energy Properties
Formation Energy/atom
-0.02947
eV/atom
Energy/atom
-0.54925
eV/atom
Energy above Hull
0.0423
eV/atom
Uncorrected Energy
-0.5493
eV/atom
Volume/atom
25.34
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
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
Hg · 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
0.684
Family
Binary Alloy
Matrix Element
Hg · 0.833
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-981382
Reference Citation
The crystal structure and related material properties of MgHg5 were obtained from the Materials Project database (MP-ID: mp-981382, 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_MgHg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45220365
_cell_length_b 6.45220365
_cell_length_c 6.45220335
_cell_angle_alpha 51.52691670
_cell_angle_beta 51.52691670
_cell_angle_gamma 51.52691135
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgHg5
_chemical_formula_sum 'Mg1 Hg5'
_cell_volume 152.05019796
_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 0.00000000 0.00000000 0.00000000 1.0
Hg Hg1 1 0.15775000 0.84225000 0.50000000 1.0
Hg Hg2 1 0.50000000 0.15775000 0.84225000 1.0
Hg Hg3 1 0.84225000 0.50000000 0.15775000 1.0
Hg Hg4 1 0.66191000 0.66191000 0.66191000 1.0
Hg Hg5 1 0.33809000 0.33809000 0.33809000 1.0
