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Ho3Bi2Te

Alexandria ALEX

Alex-ID: agm017696516 · Space group: C2/m (#12)

Basic Information

Formula
Ho3Bi2Te
Alex-ID
agm017696516
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
366.62
ų
Cell a
7.6670
Å
Cell b
7.6670
Å
Cell c
7.6442
Å
α angle
80.42
°
β angle
99.58
°
γ angle
59.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Bi2Te
Ho
6.00 · 50.0%
Bi
4.00 · 33.3%
Te
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-1.0001
eV/atom
Corrected total energy
-61.2800
eV
Raw total energy
-61.2800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
2.3374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

Ho3Bi2Te

Computed at

2025-01-03 19:24:18

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: agm017696516).

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 agm017696516
data_agm017696516
_cell_length_a     7.66704
_cell_length_b     7.66704
_cell_length_c     7.64424
_cell_angle_alpha  80.41808
_cell_angle_beta   99.58192
_cell_angle_gamma  59.92451
_cell_volume       366.62270
_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 0.08397 0.58416 0.25216 1.00000
  Ho2 Ho 0.24786 0.75214 0.74807 1.00000
  Ho3 Ho 0.91603 0.41584 0.74784 1.00000
  Ho4 Ho 0.58416 0.08397 0.74784 1.00000
  Ho5 Ho 0.41584 0.91603 0.25216 1.00000
  Ho6 Ho 0.75214 0.24786 0.25193 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.50000 0.50000 0.50000 1.00000
  Bi3 Bi 0.83284 0.83284 0.50000 1.00000
  Bi4 Bi 0.16716 0.16716 0.50000 1.00000
  Te1 Te 0.33358 0.33358 0.00000 1.00000
  Te2 Te 0.66642 0.66642 0.00000 1.00000
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