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HoTh2Co

Alexandria ALEX

Alex-ID: agm005692676 · Space group: Pnma (#62)

Basic Information

Formula
HoTh2Co
Alex-ID
agm005692676
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
424.06
ų
Cell a
6.1590
Å
Cell b
6.9812
Å
Cell c
9.8626
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTh2Co
Ho
4.00 · 25.0%
Th
8.00 · 50.0%
Co
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-0.1726
eV/atom
Corrected total energy
-108.9500
eV
Raw total energy
-108.9500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
19.6803
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6950_spg62

Decomposition

Ho2ThCo HoTh Th7Co3

Computed at

2023-07-11 22:50:34.864240

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: agm005692676).

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 agm005692676
data_agm005692676
_cell_length_a     6.15899
_cell_length_b     6.98118
_cell_length_c     9.86261
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       424.06267
_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 0.65951 0.54469 0.25000 1.00000
  Ho2 Ho 0.84049 0.04469 0.25000 1.00000
  Ho3 Ho 0.34049 0.45531 0.75000 1.00000
  Ho4 Ho 0.15951 0.95531 0.75000 1.00000
  Th1 Th 0.16947 0.67674 0.06771 1.00000
  Th2 Th 0.33053 0.17674 0.43229 1.00000
  Th3 Th 0.83053 0.32326 0.56771 1.00000
  Th4 Th 0.66947 0.82326 0.93229 1.00000
  Th5 Th 0.83053 0.32326 0.93229 1.00000
  Th6 Th 0.66947 0.82326 0.56771 1.00000
  Th7 Th 0.16947 0.67674 0.43229 1.00000
  Th8 Th 0.33053 0.17674 0.06771 1.00000
  Co1 Co 0.11452 0.39358 0.25000 1.00000
  Co2 Co 0.38548 0.89358 0.25000 1.00000
  Co3 Co 0.88548 0.60642 0.75000 1.00000
  Co4 Co 0.61452 0.10642 0.75000 1.00000
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