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Th8HgC4

Alexandria ALEX

Alex-ID: agm097326562 · Space group: Pm (#6)

Basic Information

Formula
Th8HgC4
Alex-ID
agm097326562
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
319.90
ų
Cell a
3.6789
Å
Cell b
10.1938
Å
Cell c
9.8282
Å
α angle
60.22
°
β angle
90.01
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8HgC4
Th
8.00 · 61.5%
Hg
1.00 · 7.7%
C
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1047
eV/atom
Formation energy
-0.1569
eV/atom
Corrected total energy
-98.6747
eV
Raw total energy
-98.6747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0295
eV
DOS at Fermi level
10.2549
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C8_830_spg1

Decomposition

Th3HgC Th3C2 Th

Computed at

2025-06-20 20:36:00

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: agm097326562).

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 agm097326562
data_agm097326562
_cell_length_a     3.67890
_cell_length_b     10.19378
_cell_length_c     9.82822
_cell_angle_alpha  60.21860
_cell_angle_beta   90.01376
_cell_angle_gamma  90.01741
_cell_volume       319.89731
_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 0.76897 0.15615 0.24648 1.00000
  Th2 Th 0.26945 0.48109 0.20295 1.00000
  Th3 Th 0.26901 0.79867 0.50600 1.00000
  Th4 Th 0.26902 0.10686 0.59228 1.00000
  Th5 Th 0.77009 0.84215 0.12579 1.00000
  Th6 Th 0.76869 0.48955 0.50712 1.00000
  Th7 Th 0.26924 0.42648 0.86361 1.00000
  Th8 Th 0.76939 0.74310 0.83849 1.00000
  Hg1 Hg 0.76883 0.17012 0.84017 1.00000
  C1 C 0.26984 0.76724 0.01672 1.00000
  C2 C 0.76943 0.44396 0.04793 1.00000
  C3 C 0.76911 0.60440 0.67162 1.00000
  C4 C 0.76893 0.97023 0.54084 1.00000
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