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Ho6CoTe2H3

Alexandria ALEX

Alex-ID: agm073033701 · Space group: P-62m (#189)

Basic Information

Formula
Ho6CoTe2H3
Alex-ID
agm073033701
Elements
4
Sites
12
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
239.18
ų
Cell a
8.3712
Å
Cell b
8.3712
Å
Cell c
3.9411
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6CoTe2H3
Ho
6.00 · 50.0%
Co
1.00 · 8.3%
Te
2.00 · 16.7%
H
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0751
eV/atom
Formation energy
-0.7171
eV/atom
Corrected total energy
-59.2029
eV
Raw total energy
-59.2029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
11.0018
Total magnetisation
0.0020
μB

Additional Information

Prototype ID

AB2C3D6_732_spg189

Decomposition

Ho6CoTe2 Ho7(CoTe)2 HoH2 Ho6CoTe5

Computed at

2024-10-28 22:25:27

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: agm073033701).

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 agm073033701
data_agm073033701
_cell_length_a     8.37122
_cell_length_b     8.37122
_cell_length_c     3.94111
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       239.18096
_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 0.00000 0.23190 0.00000 1.00000
  Ho2 Ho 0.23190 0.00000 0.00000 1.00000
  Ho3 Ho 0.76810 0.76810 0.00000 1.00000
  Ho4 Ho 0.00000 0.60013 0.50000 1.00000
  Ho5 Ho 0.60013 0.00000 0.50000 1.00000
  Ho6 Ho 0.39987 0.39987 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.33333 0.66667 0.00000 1.00000
  Te2 Te 0.66667 0.33333 0.00000 1.00000
  H1 H 0.00000 0.71391 0.00000 1.00000
  H2 H 0.71391 0.00000 0.00000 1.00000
  H3 H 0.28609 0.28609 0.00000 1.00000
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