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Cs3Ho2SbTe6

Alexandria ALEX

Alex-ID: agm044843091 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Ho2SbTe6
Alex-ID
agm044843091
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
481.43
ų
Cell a
7.9110
Å
Cell b
7.9110
Å
Cell c
9.2652
Å
α angle
81.82
°
β angle
98.18
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Ho2SbTe6
Cs
3.00 · 25.0%
Ho
2.00 · 16.7%
Sb
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-1.0909
eV/atom
Corrected total energy
-47.7900
eV
Raw total energy
-47.7900
eV

Electronic Structure

Indirect band gap
1.8668
eV
Direct band gap
1.9624
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Cs3Sb7Te12 CsHoTe2 Cs3SbTe3

Computed at

2025-03-12 23:51:06

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: agm044843091).

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 agm044843091
data_agm044843091
_cell_length_a     7.91103
_cell_length_b     7.91103
_cell_length_c     9.26521
_cell_angle_alpha  81.81952
_cell_angle_beta   98.18048
_cell_angle_gamma  60.00402
_cell_volume       481.42915
_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 0.16671 0.16671 0.50000 1.00000
  Cs2 Cs 0.83329 0.83329 0.50000 1.00000
  Cs3 Cs 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.33327 0.33327 0.00000 1.00000
  Ho2 Ho 0.66673 0.66673 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.39630 0.93754 0.18729 1.00000
  Te2 Te 0.27146 0.72854 0.81260 1.00000
  Te3 Te 0.60370 0.06246 0.81271 1.00000
  Te4 Te 0.06246 0.60370 0.18729 1.00000
  Te5 Te 0.72854 0.27146 0.18740 1.00000
  Te6 Te 0.93754 0.39630 0.81271 1.00000
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