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HoThCoI

Alexandria ALEX

Alex-ID: agm005201600 · Space group: R3m (#160)

Basic Information

Formula
HoThCoI
Alex-ID
agm005201600
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
112.59
ų
Cell a
4.0158
Å
Cell b
4.0299
Å
Cell c
8.3675
Å
α angle
90.02
°
β angle
103.92
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoThCoI
Ho
1.00 · 25.0%
Th
1.00 · 25.0%
Co
1.00 · 25.0%
I
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0689
eV/atom
Formation energy
-0.5917
eV/atom
Corrected total energy
-23.0416
eV
Raw total energy
-23.0416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5647
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_347_spg1

Decomposition

Ho2ThCo Th7Co3 Ho7CoI12 ThCo

Computed at

2022-07-10 11:00:47.967615

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: agm005201600).

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 agm005201600
data_agm005201600
_cell_length_a     4.01578
_cell_length_b     4.02994
_cell_length_c     8.36755
_cell_angle_alpha  90.01889
_cell_angle_beta   103.91538
_cell_angle_gamma  120.05130
_cell_volume       112.59102
_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 0.51763 0.15698 0.68842 1.00000
  Th1 Th 0.07882 0.93702 0.03402 1.00000
  Co1 Co 0.30738 0.55164 0.87342 1.00000
  I1 I 0.97407 0.38516 0.37379 1.00000
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