TbHg2
传统材料 TRAMP-ID: mp-1008754 · Space group: P-3m1 (#164)
Basic Information
Formula
TbHg2
MP-ID
mp-1008754
Elements
2
Sites
3
Density
10.9379
g/cm³
Volume
85.03
ų
Cell a
5.3764
Å
Cell b
5.3764
Å
Cell c
3.3969
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
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 |
|---|---|---|---|
| 19.06 | 4.6561 | 2.0 | (1,0,-1,0) |
| 26.24 | 3.3969 | 57.8 | (0,0,0,1) |
| 32.63 | 2.7442 | 7.0 | (1,0,-1,1) |
| 33.33 | 2.6882 | 100.0 | (2,-1,-1,0) |
| 42.90 | 2.1080 | 95.3 | (2,-1,-1,1) |
| 47.34 | 1.9203 | 1.7 | (2,0,-2,1) |
| 53.99 | 1.6984 | 6.9 | (0,0,0,2) |
| 57.78 | 1.5956 | 4.6 | (1,0,-1,2) |
| 59.12 | 1.5626 | 1.8 | (3,-1,-2,1) |
| 59.57 | 1.5520 | 12.9 | (3,0,-3,0) |
| 59.57 | 1.5520 | 6.4 | (3,-3,0,0) |
| 64.95 | 1.4359 | 23.7 | (2,-1,-1,2) |
| 66.20 | 1.4117 | 17.8 | (3,0,-3,1) |
| 66.20 | 1.4117 | 8.9 | (3,-3,0,1) |
| 68.37 | 1.3721 | 1.9 | (2,0,-2,2) |
| 70.00 | 1.3441 | 4.0 | (2,2,-4,0) |
| 70.00 | 1.3441 | 8.0 | (4,-2,-2,0) |
| 76.17 | 1.2498 | 6.0 | (2,2,-4,1) |
| 76.17 | 1.2498 | 12.1 | (4,-2,-2,1) |
| 78.22 | 1.2221 | 1.3 | (2,1,-3,2) |
| 78.22 | 1.2221 | 2.6 | (3,-1,-2,2) |
| 84.58 | 1.1457 | 7.9 | (3,0,-3,2) |
| 84.58 | 1.1457 | 4.0 | (3,-3,0,2) |
| 85.82 | 1.1323 | 1.4 | (0,0,0,3) |
Energy Properties
Formation Energy/atom
-0.16322
eV/atom
Energy/atom
-43.48390
eV/atom
Energy above Hull
0.3365
eV/atom
Uncorrected Energy
-1.8123
eV/atom
Volume/atom
28.34
ų
c/a Ratio
0.6318
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0116
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000140
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hg · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.423
Family
Binary Alloy
Matrix Element
Hg · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008754
Reference Citation
The crystal structure and related material properties of TbHg2 were obtained from the Materials Project database (MP-ID: mp-1008754, 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 5.37636913
_cell_length_b 5.37636913
_cell_length_c 3.39685600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998934
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbHg2
_chemical_formula_sum 'Tb1 Hg2'
_cell_volume 85.03270077
_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 0.66666700 0.33333300 0.95584000 1.0
Hg Hg2 1 0.33333300 0.66666700 0.04416000 1.0
