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Th2H5C2

Alexandria ALEX

Alex-ID: agm007352879 · Space group: P2 (#3)

Basic Information

Formula
Th2H5C2
Alex-ID
agm007352879
Elements
3
Sites
9
Space group
P2 (#3)
Crystal system
monoclinic
Volume
117.21
ų
Cell a
3.7542
Å
Cell b
4.2215
Å
Cell c
7.4382
Å
α angle
83.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2H5C2
Th
2.00 · 22.2%
H
5.00 · 55.6%
C
2.00 · 22.2%

Energy & Stability

Energy above hull
0.4992
eV/atom
Formation energy
0.0154
eV/atom
Corrected total energy
-49.3530
eV
Raw total energy
-49.3530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.2282
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

A2B2C5_1485_spg10

Decomposition

H4C Th2H2C C

Computed at

2024-02-08 07:35:20

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: agm007352879).

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 agm007352879
data_agm007352879
_cell_length_a     3.75415
_cell_length_b     4.22146
_cell_length_c     7.43818
_cell_angle_alpha  83.89714
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       117.21228
_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 0.49727 0.93767 0.77718 1.00000
  Th2 Th 0.49727 0.06233 0.22282 1.00000
  H1 H 0.44610 0.46040 0.67546 1.00000
  H2 H 0.44610 0.53960 0.32454 1.00000
  H3 H 0.50414 0.50000 0.00000 1.00000
  H4 H 0.09765 0.77619 0.49841 1.00000
  H5 H 0.09765 0.22381 0.50159 1.00000
  C1 C 0.93895 0.00000 0.50000 1.00000
  C2 C 0.97542 0.00000 0.00000 1.00000
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