TbHg2
Traditional Materials TRAMP-ID: mp-1062648 · Space group: C2/m (#12)
Basic Information
Formula
TbHg2
MP-ID
mp-1062648
Elements
2
Sites
3
Density
12.2335
g/cm³
Volume
76.03
ų
Cell a
5.3056
Å
Cell b
5.3056
Å
Cell c
3.7026
Å
α Angle
78.29
°
β Angle
78.29
°
γ Angle
48.44
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 18.81 | 4.7172 | 1.2 | (1,1,0) |
| 22.49 | 3.9525 | 1.1 | (1,0,0) |
| 24.66 | 3.6097 | 3.0 | (0,0,1) |
| 31.98 | 2.7985 | 100.0 | (1,0,1) |
| 34.48 | 2.6008 | 41.3 | (1,1,-1) |
| 35.21 | 2.5491 | 79.5 | (2,1,0) |
| 39.42 | 2.2857 | 2.2 | (2,1,1) |
| 40.78 | 2.2129 | 25.9 | (2,2,1) |
| 41.49 | 2.1765 | 25.4 | (1,-1,0) |
| 48.86 | 1.8639 | 1.0 | (1,-1,1) |
| 49.92 | 1.8269 | 13.7 | (1,1,2) |
| 53.84 | 1.7029 | 1.8 | (1,0,2) |
| 55.02 | 1.6691 | 22.1 | (2,0,-1) |
| 58.13 | 1.5868 | 17.6 | (1,0,-2) |
| 58.72 | 1.5724 | 9.2 | (3,3,0) |
| 59.58 | 1.5517 | 17.2 | (3,1,1) |
| 64.25 | 1.4498 | 14.0 | (3,2,-1) |
| 66.80 | 1.4004 | 11.4 | (3,2,2) |
| 66.86 | 1.3993 | 11.5 | (2,0,2) |
| 69.73 | 1.3485 | 10.9 | (2,-1,1) |
| 71.63 | 1.3175 | 10.4 | (3,0,0) |
| 72.52 | 1.3035 | 9.7 | (4,3,1) |
| 72.72 | 1.3004 | 4.6 | (2,2,-2) |
| 74.44 | 1.2746 | 9.3 | (4,2,0) |
Energy Properties
Formation Energy/atom
-0.43045
eV/atom
Energy/atom
-43.75113
eV/atom
Energy above Hull
0.0692
eV/atom
Uncorrected Energy
-2.0795
eV/atom
Volume/atom
25.34
ų
c/a Ratio
0.6979
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0165
μB
Mag. Ordering
NM
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
Hg · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.576
Family
Binary Alloy
Matrix Element
Hg · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1062648
Reference Citation
The crystal structure and related material properties of TbHg2 were obtained from the Materials Project database (MP-ID: mp-1062648, 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_TbHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30555126
_cell_length_b 5.30555126
_cell_length_c 3.70258394
_cell_angle_alpha 78.28587483
_cell_angle_beta 78.28587483
_cell_angle_gamma 48.43813446
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbHg2
_chemical_formula_sum 'Tb1 Hg2'
_cell_volume 76.02717669
_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
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg1 1 0.33209200 0.33209200 0.63952900 1.0
Hg Hg2 1 0.66790800 0.66790800 0.36047100 1.0
