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Cs6HoTe8

Alexandria ALEX

Alex-ID: agm073021963 · Space group: R-3 (#148)

Basic Information

Formula
Cs6HoTe8
Alex-ID
agm073021963
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
825.18
ų
Cell a
10.0635
Å
Cell b
10.0635
Å
Cell c
10.0635
Å
α angle
66.75
°
β angle
66.75
°
γ angle
66.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6HoTe8
Cs
6.00 · 40.0%
Ho
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1911
eV/atom
Formation energy
-0.7844
eV/atom
Corrected total energy
-46.6168
eV
Raw total energy
-46.6168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5688
Total magnetisation
0.9189
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

CsHoTe2 Cs2Te3 CsTe

Computed at

2024-10-08 09:02:22.205104

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: agm073021963).

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 agm073021963
data_agm073021963
_cell_length_a     10.06349
_cell_length_b     10.06349
_cell_length_c     10.06349
_cell_angle_alpha  66.75012
_cell_angle_beta   66.75012
_cell_angle_gamma  66.75012
_cell_volume       825.18410
_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
  Cs1 Cs 0.05740 0.71491 0.49476 1.00000
  Cs2 Cs 0.49476 0.05740 0.71491 1.00000
  Cs3 Cs 0.71491 0.49476 0.05740 1.00000
  Cs4 Cs 0.94260 0.28509 0.50524 1.00000
  Cs5 Cs 0.50524 0.94260 0.28509 1.00000
  Cs6 Cs 0.28509 0.50524 0.94260 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.12693 0.12693 0.12693 1.00000
  Te2 Te 0.87307 0.87307 0.87307 1.00000
  Te3 Te 0.80938 0.09752 0.31834 1.00000
  Te4 Te 0.31834 0.80938 0.09752 1.00000
  Te5 Te 0.09752 0.31834 0.80938 1.00000
  Te6 Te 0.19062 0.90248 0.68166 1.00000
  Te7 Te 0.68166 0.19062 0.90248 1.00000
  Te8 Te 0.90248 0.68166 0.19062 1.00000
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