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HoTh(CoB)8

Alexandria ALEX

Alex-ID: agm022266641 · Space group: P-4m2 (#115)

Basic Information

Formula
HoTh(CoB)8
Alex-ID
agm022266641
Elements
4
Sites
18
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
179.14
ų
Cell a
5.0423
Å
Cell b
5.0423
Å
Cell c
7.0458
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTh(CoB)8
Ho
1.00 · 5.6%
Th
1.00 · 5.6%
Co
8.00 · 44.4%
B
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-0.4833
eV/atom
Corrected total energy
-131.1100
eV
Raw total energy
-131.1100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3720
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC8D8_1_spg115

Decomposition

Ho(CoB)4 Th(CoB)4

Computed at

2024-09-13 11:16:58.694602

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: agm022266641).

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 agm022266641
data_agm022266641
_cell_length_a     5.04232
_cell_length_b     5.04232
_cell_length_c     7.04577
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.13887
_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 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.75289 0.00000 0.86677 1.00000
  Co2 Co 0.24711 0.00000 0.86677 1.00000
  Co3 Co 0.50000 0.25322 0.36320 1.00000
  Co4 Co 0.50000 0.74678 0.36320 1.00000
  Co5 Co 0.74678 0.50000 0.63680 1.00000
  Co6 Co 0.25322 0.50000 0.63680 1.00000
  Co7 Co 0.00000 0.24711 0.13323 1.00000
  Co8 Co 0.00000 0.75289 0.13323 1.00000
  B1 B 0.32709 0.00000 0.15746 1.00000
  B2 B 0.67291 0.00000 0.15746 1.00000
  B3 B 0.50000 0.82512 0.66431 1.00000
  B4 B 0.50000 0.17488 0.66431 1.00000
  B5 B 0.17488 0.50000 0.33569 1.00000
  B6 B 0.82512 0.50000 0.33569 1.00000
  B7 B 0.00000 0.67291 0.84254 1.00000
  B8 B 0.00000 0.32709 0.84254 1.00000
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