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Ho6Bi5Te

Alexandria ALEX

Alex-ID: agm035081968 · Space group: C2/m (#12)

Basic Information

Formula
Ho6Bi5Te
Alex-ID
agm035081968
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
371.58
ų
Cell a
9.9205
Å
Cell b
9.9205
Å
Cell c
8.8825
Å
α angle
77.07
°
β angle
102.93
°
γ angle
154.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Bi5Te
Ho
6.00 · 50.0%
Bi
5.00 · 41.7%
Te
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.9213
eV/atom
Corrected total energy
-61.0727
eV
Raw total energy
-61.0727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_174_spg12

Decomposition

Ho6Bi5Te

Computed at

2025-01-07 04:18:49

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: agm035081968).

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 agm035081968
data_agm035081968
_cell_length_a     9.92048
_cell_length_b     9.92048
_cell_length_c     8.88247
_cell_angle_alpha  77.07025
_cell_angle_beta   102.92975
_cell_angle_gamma  154.10428
_cell_volume       371.58431
_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 0.66739 0.33261 0.08363 1.00000
  Ho2 Ho 0.33330 0.66670 0.41675 1.00000
  Ho3 Ho 0.33261 0.66739 0.91637 1.00000
  Ho4 Ho 0.00003 0.99997 0.74736 1.00000
  Ho5 Ho 0.99997 0.00003 0.25264 1.00000
  Ho6 Ho 0.66670 0.33330 0.58325 1.00000
  Bi1 Bi 0.16627 0.83373 0.33221 1.00000
  Bi2 Bi 0.83373 0.16627 0.66779 1.00000
  Bi3 Bi 0.50000 0.50000 0.50000 1.00000
  Bi4 Bi 0.16600 0.83400 0.83375 1.00000
  Bi5 Bi 0.83400 0.16600 0.16625 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
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