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Th4H8C

Alexandria ALEX

Alex-ID: agm097670709 · Space group: Pm (#6)

Basic Information

Formula
Th4H8C
Alex-ID
agm097670709
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
169.60
ų
Cell a
3.9414
Å
Cell b
6.7479
Å
Cell c
6.8077
Å
α angle
110.50
°
β angle
90.00
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4H8C
Th
4.00 · 30.8%
H
8.00 · 61.5%
C
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1630
eV/atom
Formation energy
-0.4314
eV/atom
Corrected total energy
-70.4400
eV
Raw total energy
-70.4400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0356
eV
DOS at Fermi level
5.1767
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2110_spg6

Decomposition

ThH3 Th2H2C

Computed at

2025-06-16 01:28:31

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: agm097670709).

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 agm097670709
data_agm097670709
_cell_length_a     3.94140
_cell_length_b     6.74791
_cell_length_c     6.80767
_cell_angle_alpha  110.49617
_cell_angle_beta   89.99693
_cell_angle_gamma  89.98278
_cell_volume       169.59632
_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 0.76911 0.03709 0.02522 1.00000
  Th2 Th 0.26934 0.55987 0.03515 1.00000
  Th3 Th 0.76918 0.55744 0.55459 1.00000
  Th4 Th 0.26920 0.05491 0.54567 1.00000
  H1 H 0.76921 0.95437 0.65058 1.00000
  H2 H 0.76932 0.63937 0.92408 1.00000
  H3 H 0.26941 0.65872 0.39020 1.00000
  H4 H 0.76919 0.17775 0.41460 1.00000
  H5 H 0.26896 0.75088 0.63458 1.00000
  H6 H 0.26931 0.41218 0.65237 1.00000
  H7 H 0.76943 0.42881 0.17068 1.00000
  H8 H 0.26912 0.95278 0.19044 1.00000
  C1 C 0.26922 0.81582 0.81185 1.00000
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