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Ho6BTe3Se2

Alexandria ALEX

Alex-ID: agm036624759 · Space group: C2/m (#12)

Basic Information

Formula
Ho6BTe3Se2
Alex-ID
agm036624759
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.05
ų
Cell a
9.4212
Å
Cell b
9.4212
Å
Cell c
8.4823
Å
α angle
75.64
°
β angle
104.36
°
γ angle
155.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6BTe3Se2
Ho
6.00 · 50.0%
B
1.00 · 8.3%
Te
3.00 · 25.0%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-1.3261
eV/atom
Corrected total energy
-66.4683
eV
Raw total energy
-66.4683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_251_spg12

Decomposition

Ho6BTe5 Ho6BSe5

Computed at

2025-02-28 11:18:49

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: agm036624759).

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 agm036624759
data_agm036624759
_cell_length_a     9.42119
_cell_length_b     9.42119
_cell_length_c     8.48234
_cell_angle_alpha  75.64092
_cell_angle_beta   104.35908
_cell_angle_gamma  155.06076
_cell_volume       307.04785
_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 0.35802 0.64198 0.41945 1.00000
  Ho2 Ho 0.66745 0.33255 0.06613 1.00000
  Ho3 Ho 0.64198 0.35802 0.58055 1.00000
  Ho4 Ho 0.00107 0.99893 0.70185 1.00000
  Ho5 Ho 0.99893 0.00107 0.29815 1.00000
  Ho6 Ho 0.33255 0.66745 0.93387 1.00000
  B1 B 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.82542 0.17458 0.66474 1.00000
  Te3 Te 0.17458 0.82542 0.33526 1.00000
  Se1 Se 0.83202 0.16798 0.16908 1.00000
  Se2 Se 0.16798 0.83202 0.83092 1.00000
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