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Th3CoHg

Alexandria ALEX

Alex-ID: agm005803203 · Space group: P2_1/c (#14)

Basic Information

Formula
Th3CoHg
Alex-ID
agm005803203
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
544.52
ų
Cell a
6.7901
Å
Cell b
7.3024
Å
Cell c
11.5144
Å
α angle
107.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3CoHg
Th
12.00 · 60.0%
Co
4.00 · 20.0%
Hg
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0997
eV/atom
Formation energy
-0.1371
eV/atom
Corrected total energy
-121.7486
eV
Raw total energy
-121.7486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0329
eV
DOS at Fermi level
20.7679
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7602_spg14

Decomposition

Th11Co4Hg9 Th7Co3 Th6CoHg2

Computed at

2023-07-03 11:43:17.227550

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005803203).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005803203
data_agm005803203
_cell_length_a     6.79014
_cell_length_b     7.30241
_cell_length_c     11.51437
_cell_angle_alpha  107.49611
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       544.51991
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Th1 Th 0.17712 0.65241 0.87515 1.00000
  Th2 Th 0.82288 0.34759 0.12485 1.00000
  Th3 Th 0.67712 0.84759 0.12485 1.00000
  Th4 Th 0.32288 0.15241 0.87515 1.00000
  Th5 Th 0.67889 0.48829 0.83324 1.00000
  Th6 Th 0.32111 0.51171 0.16676 1.00000
  Th7 Th 0.17889 0.01171 0.16676 1.00000
  Th8 Th 0.82111 0.98829 0.83324 1.00000
  Th9 Th 0.12718 0.21156 0.61597 1.00000
  Th10 Th 0.87282 0.78844 0.38403 1.00000
  Th11 Th 0.62718 0.28844 0.38403 1.00000
  Th12 Th 0.37282 0.71156 0.61597 1.00000
  Co1 Co 0.00347 0.34966 0.89614 1.00000
  Co2 Co 0.99653 0.65034 0.10386 1.00000
  Co3 Co 0.50347 0.15034 0.10386 1.00000
  Co4 Co 0.49653 0.84966 0.89614 1.00000
  Hg1 Hg 0.87549 0.60813 0.60718 1.00000
  Hg2 Hg 0.12451 0.39187 0.39282 1.00000
  Hg3 Hg 0.37549 0.89187 0.39282 1.00000
  Hg4 Hg 0.62451 0.10813 0.60718 1.00000
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