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ThCo2H7

Alexandria ALEX

Alex-ID: agm006207271 · Space group: P1 (#1)

Basic Information

Formula
ThCo2H7
Alex-ID
agm006207271
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
74.66
ų
Cell a
6.2032
Å
Cell b
4.5182
Å
Cell c
7.7577
Å
α angle
150.52
°
β angle
51.03
°
γ angle
135.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThCo2H7
H
7.00 · 70.0%
Co
2.00 · 20.0%
Th
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
-0.3429
eV/atom
Corrected total energy
-47.7773
eV
Raw total energy
-47.7773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6670
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_567_spg12

Decomposition

Th(CoH3)2 H2

Computed at

2024-02-07 09:41:19

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: agm006207271).

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 agm006207271
data_agm006207271
_cell_length_a     6.20316
_cell_length_b     4.51819
_cell_length_c     7.75768
_cell_angle_alpha  150.51573
_cell_angle_beta   51.02581
_cell_angle_gamma  135.75427
_cell_volume       74.65789
_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
  H1 H 0.25162 0.84852 0.36003 1.00000
  H2 H 0.27219 0.35253 0.33744 1.00000
  H3 H 0.52367 0.04995 0.92491 1.00000
  H4 H 0.89395 0.03078 0.26619 1.00000
  H5 H 0.54102 0.20445 0.68003 1.00000
  H6 H 0.70437 0.42675 0.38554 1.00000
  H7 H 0.08165 0.56432 0.75951 1.00000
  Co1 Co 0.40594 0.60181 0.58515 1.00000
  Co2 Co 0.55069 0.80793 0.28804 1.00000
  Th1 Th 0.00729 0.17037 0.88133 1.00000
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