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Ho6SnBi3Te2

Alexandria ALEX

Alex-ID: agm050323751 · Space group: C2/m (#12)

Basic Information

Formula
Ho6SnBi3Te2
Alex-ID
agm050323751
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
364.68
ų
Cell a
7.6457
Å
Cell b
7.6457
Å
Cell c
7.6372
Å
α angle
80.39
°
β angle
99.61
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6SnBi3Te2
Ho
6.00 · 50.0%
Sn
1.00 · 8.3%
Bi
3.00 · 25.0%
Te
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-0.9913
eV/atom
Corrected total energy
-61.2963
eV
Raw total energy
-61.2963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ho2SnTe Ho6Bi5Te Ho3SnTe2

Computed at

2024-12-09 17:32:42

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: agm050323751).

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 agm050323751
data_agm050323751
_cell_length_a     7.64567
_cell_length_b     7.64567
_cell_length_c     7.63715
_cell_angle_alpha  80.38638
_cell_angle_beta   99.61362
_cell_angle_gamma  60.05885
_cell_volume       364.68040
_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 0.40707 0.91782 0.24709 1.00000
  Ho2 Ho 0.24095 0.75905 0.75057 1.00000
  Ho3 Ho 0.59293 0.08218 0.75291 1.00000
  Ho4 Ho 0.08218 0.59293 0.24709 1.00000
  Ho5 Ho 0.75905 0.24095 0.24943 1.00000
  Ho6 Ho 0.91782 0.40707 0.75291 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.17048 0.17048 0.50000 1.00000
  Bi2 Bi 0.82952 0.82952 0.50000 1.00000
  Bi3 Bi 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.33443 0.33443 0.00000 1.00000
  Te2 Te 0.66557 0.66557 0.00000 1.00000
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