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Th2H5C2

Alexandria ALEX

Alex-ID: agm007131576 · Space group: C2/c (#15)

Basic Information

Formula
Th2H5C2
Alex-ID
agm007131576
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
212.85
ų
Cell a
9.3234
Å
Cell b
9.3234
Å
Cell c
7.8740
Å
α angle
57.08
°
β angle
57.08
°
γ angle
21.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2H5C2
Th
4.00 · 22.2%
H
10.00 · 55.6%
C
4.00 · 22.2%

Energy & Stability

Energy above hull
0.4747
eV/atom
Formation energy
-0.0091
eV/atom
Corrected total energy
-99.1464
eV
Raw total energy
-99.1464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8826
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_690_spg74

Decomposition

H4C Th2H2C C

Computed at

2024-01-27 16:45:37.056670

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: agm007131576).

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 agm007131576
data_agm007131576
_cell_length_a     9.32337
_cell_length_b     9.32337
_cell_length_c     7.87395
_cell_angle_alpha  57.08096
_cell_angle_beta   57.08096
_cell_angle_gamma  21.92632
_cell_volume       212.85138
_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 0.00000 0.50000 0.50000 1.00000
  Th2 Th 0.50000 0.00000 0.00000 1.00000
  Th3 Th 0.74699 0.25301 0.75000 1.00000
  Th4 Th 0.25301 0.74699 0.25000 1.00000
  H1 H 0.02245 0.52691 0.77462 1.00000
  H2 H 0.47309 0.97755 0.72538 1.00000
  H3 H 0.52691 0.02245 0.27462 1.00000
  H4 H 0.97755 0.47309 0.22538 1.00000
  H5 H 0.49144 0.76190 0.46124 1.00000
  H6 H 0.50856 0.23810 0.53876 1.00000
  H7 H 0.76190 0.49144 0.96124 1.00000
  H8 H 0.23810 0.50856 0.03876 1.00000
  H9 H 0.00000 0.00000 0.50000 1.00000
  H10 H 0.00000 0.00000 0.00000 1.00000
  C1 C 0.85358 0.38215 0.10954 1.00000
  C2 C 0.14642 0.61785 0.89046 1.00000
  C3 C 0.38215 0.85358 0.60954 1.00000
  C4 C 0.61785 0.14642 0.39046 1.00000
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