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HoThCo

Alexandria ALEX

Alex-ID: agm005652413 · Space group: P2_1/c (#14)

Basic Information

Formula
HoThCo
Alex-ID
agm005652413
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
307.44
ų
Cell a
7.1291
Å
Cell b
6.7950
Å
Cell c
7.0200
Å
α angle
64.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoThCo
Ho
4.00 · 33.3%
Th
4.00 · 33.3%
Co
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1546
eV/atom
Formation energy
-0.0936
eV/atom
Corrected total energy
-77.6213
eV
Raw total energy
-77.6213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0265
eV
DOS at Fermi level
10.6376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7826_spg14

Decomposition

Ho2ThCo ThCo

Computed at

2023-06-17 06:05:38.980469

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: agm005652413).

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 agm005652413
data_agm005652413
_cell_length_a     7.12913
_cell_length_b     6.79499
_cell_length_c     7.01997
_cell_angle_alpha  64.69663
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       307.43690
_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
  Ho1 Ho 0.17136 0.70719 0.94281 1.00000
  Ho2 Ho 0.32864 0.70719 0.44281 1.00000
  Ho3 Ho 0.82864 0.29281 0.05719 1.00000
  Ho4 Ho 0.67136 0.29281 0.55719 1.00000
  Th1 Th 0.67049 0.77741 0.02610 1.00000
  Th2 Th 0.32951 0.22259 0.97390 1.00000
  Th3 Th 0.17049 0.22259 0.47390 1.00000
  Th4 Th 0.82951 0.77741 0.52610 1.00000
  Co1 Co 0.56208 0.55128 0.79445 1.00000
  Co2 Co 0.43792 0.44872 0.20555 1.00000
  Co3 Co 0.93792 0.55128 0.29445 1.00000
  Co4 Co 0.06208 0.44872 0.70555 1.00000
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