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Th(CoH2)6

Alexandria ALEX

Alex-ID: agm007351655 · Space group: R-3 (#148)

Basic Information

Formula
Th(CoH2)6
Alex-ID
agm007351655
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
132.91
ų
Cell a
5.9277
Å
Cell b
5.9277
Å
Cell c
5.9277
Å
α angle
113.29
°
β angle
113.29
°
γ angle
113.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(CoH2)6
Th
1.00 · 5.3%
Co
6.00 · 31.6%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1260
eV/atom
Formation energy
-0.0949
eV/atom
Corrected total energy
-90.8448
eV
Raw total energy
-90.8448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4626
Total magnetisation
2.6160
μB

Additional Information

Prototype ID

AB6C12_23_spg166

Decomposition

CoH Th(CoH3)2 H2

Computed at

2024-03-15 03:17:14.940593

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: agm007351655).

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 agm007351655
data_agm007351655
_cell_length_a     5.92773
_cell_length_b     5.92773
_cell_length_c     5.92773
_cell_angle_alpha  113.29442
_cell_angle_beta   113.29442
_cell_angle_gamma  113.29442
_cell_volume       132.90610
_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 0.00000 0.00000 1.00000
  Co1 Co 0.21244 0.32018 0.71761 1.00000
  Co2 Co 0.67982 0.28239 0.78756 1.00000
  Co3 Co 0.28239 0.78756 0.67982 1.00000
  Co4 Co 0.78756 0.67982 0.28239 1.00000
  Co5 Co 0.32018 0.71761 0.21244 1.00000
  Co6 Co 0.71761 0.21244 0.32018 1.00000
  H1 H 0.47957 0.12712 0.41136 1.00000
  H2 H 0.12712 0.41136 0.47957 1.00000
  H3 H 0.41136 0.47957 0.12712 1.00000
  H4 H 0.52043 0.87288 0.58864 1.00000
  H5 H 0.87288 0.58864 0.52043 1.00000
  H6 H 0.58864 0.52043 0.87288 1.00000
  H7 H 0.16083 0.00615 0.66128 1.00000
  H8 H 0.33872 0.83917 0.99385 1.00000
  H9 H 0.99385 0.33872 0.83917 1.00000
  H10 H 0.83917 0.99385 0.33872 1.00000
  H11 H 0.66128 0.16083 0.00615 1.00000
  H12 H 0.00615 0.66128 0.16083 1.00000
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