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Th12Hg4C

Alexandria ALEX

Alex-ID: agm099602736 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Th12Hg4C
Alex-ID
agm099602736
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
487.73
ų
Cell a
9.8300
Å
Cell b
9.8300
Å
Cell c
5.0475
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th12Hg4C
Th
12.00 · 70.6%
Hg
4.00 · 23.5%
C
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0711
eV/atom
Formation energy
-0.0822
eV/atom
Corrected total energy
-101.1341
eV
Raw total energy
-101.1341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
15.8226
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

Th4Hg2C ThHg Th

Computed at

2025-04-13 08:31:14

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: agm099602736).

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 agm099602736
data_agm099602736
_cell_length_a     9.83004
_cell_length_b     9.83004
_cell_length_c     5.04745
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       487.73378
_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 0.50000 0.24396 0.50000 1.00000
  Th2 Th 0.00000 0.24588 0.50000 1.00000
  Th3 Th 0.50000 0.75604 0.50000 1.00000
  Th4 Th 0.00000 0.75412 0.50000 1.00000
  Th5 Th 0.24396 0.50000 0.50000 1.00000
  Th6 Th 0.75604 0.50000 0.50000 1.00000
  Th7 Th 0.24588 0.00000 0.50000 1.00000
  Th8 Th 0.75412 0.00000 0.50000 1.00000
  Th9 Th 0.50000 0.50000 0.00000 1.00000
  Th10 Th 0.00000 0.50000 0.00000 1.00000
  Th11 Th 0.50000 0.00000 0.00000 1.00000
  Th12 Th 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.25084 0.25084 0.00000 1.00000
  Hg2 Hg 0.74916 0.25084 0.00000 1.00000
  Hg3 Hg 0.25084 0.74916 0.00000 1.00000
  Hg4 Hg 0.74916 0.74916 0.00000 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
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