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ThAl2CoH8

Alexandria ALEX

Alex-ID: agm078519627 · Space group: P-1 (#2)

Basic Information

Formula
ThAl2CoH8
Alex-ID
agm078519627
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
100.28
ų
Cell a
4.0390
Å
Cell b
4.1490
Å
Cell c
6.9987
Å
α angle
91.06
°
β angle
87.67
°
γ angle
121.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAl2CoH8
Th
1.00 · 8.3%
Al
2.00 · 16.7%
Co
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0832
eV/atom
Formation energy
-0.2882
eV/atom
Corrected total energy
-51.4139
eV
Raw total energy
-51.4139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0246
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1020_spg12

Decomposition

ThCoH6 AlH3 Th4H15 AlCo

Computed at

2025-05-27 06:27:43

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: agm078519627).

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 agm078519627
data_agm078519627
_cell_length_a     4.03904
_cell_length_b     4.14900
_cell_length_c     6.99874
_cell_angle_alpha  91.05708
_cell_angle_beta   87.66806
_cell_angle_gamma  121.16210
_cell_volume       100.27778
_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 0.50000 1.00000
  Al1 Al 0.33254 0.63654 0.88852 1.00000
  Al2 Al 0.66746 0.36346 0.11148 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  H1 H 0.38227 0.58499 0.64810 1.00000
  H2 H 0.61773 0.41501 0.35190 1.00000
  H3 H 0.26680 0.02344 0.82172 1.00000
  H4 H 0.73320 0.97656 0.17828 1.00000
  H5 H 0.80284 0.08739 0.83523 1.00000
  H6 H 0.19716 0.91261 0.16477 1.00000
  H7 H 0.29995 0.67855 0.39444 1.00000
  H8 H 0.70005 0.32145 0.60556 1.00000
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