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Cs3Ho(BiSe3)2

Alexandria ALEX

Alex-ID: agm045349260 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Ho(BiSe3)2
Alex-ID
agm045349260
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
411.31
ų
Cell a
7.5376
Å
Cell b
7.5376
Å
Cell c
8.7277
Å
α angle
81.73
°
β angle
81.73
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Ho(BiSe3)2
Cs
3.00 · 25.0%
Ho
1.00 · 8.3%
Bi
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-1.0930
eV/atom
Corrected total energy
-48.9698
eV
Raw total energy
-48.9698
eV

Electronic Structure

Indirect band gap
1.7750
eV
Direct band gap
1.7750
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

CsBiSe2 CsHoSe2

Computed at

2024-11-01 06:03:16.928513

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: agm045349260).

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 agm045349260
data_agm045349260
_cell_length_a     7.53757
_cell_length_b     7.53757
_cell_length_c     8.72767
_cell_angle_alpha  81.72919
_cell_angle_beta   81.72919
_cell_angle_gamma  119.99160
_cell_volume       411.31221
_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 0.83070 0.16930 0.00000 1.00000
  Cs2 Cs 0.16930 0.83070 0.00000 1.00000
  Cs3 Cs 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.66638 0.33362 0.50000 1.00000
  Bi2 Bi 0.33362 0.66638 0.50000 1.00000
  Se1 Se 0.61254 0.93722 0.68865 1.00000
  Se2 Se 0.73855 0.73855 0.31047 1.00000
  Se3 Se 0.38746 0.06278 0.31135 1.00000
  Se4 Se 0.93722 0.61254 0.68865 1.00000
  Se5 Se 0.26145 0.26145 0.68953 1.00000
  Se6 Se 0.06278 0.38746 0.31135 1.00000
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