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Cs3Y(HoS3)2

Alexandria ALEX

Alex-ID: agm034888309 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Y(HoS3)2
Alex-ID
agm034888309
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
351.57
ų
Cell a
10.2069
Å
Cell b
10.2069
Å
Cell c
9.3498
Å
α angle
67.17
°
β angle
67.17
°
γ angle
23.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Y(HoS3)2
Cs
3.00 · 25.0%
Y
1.00 · 8.3%
Ho
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-2.1649
eV/atom
Corrected total energy
-68.9333
eV
Raw total energy
-64.9525
eV

Electronic Structure

Indirect band gap
2.1498
eV
Direct band gap
2.3120
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CsHoS2 CsYS2

Computed at

2024-11-01 09:18:13.795353

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: agm034888309).

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 agm034888309
data_agm034888309
_cell_length_a     10.20694
_cell_length_b     10.20694
_cell_length_c     9.34985
_cell_angle_alpha  67.17253
_cell_angle_beta   67.17253
_cell_angle_gamma  23.14478
_cell_volume       351.56819
_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 0.50000 0.50000 0.00000 1.00000
  Cs2 Cs 0.83346 0.83346 0.33293 1.00000
  Cs3 Cs 0.16654 0.16654 0.66707 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.83307 0.83307 0.83359 1.00000
  Ho2 Ho 0.16693 0.16693 0.16641 1.00000
  S1 S 0.34807 0.34807 0.62245 1.00000
  S2 S 0.68206 0.68206 0.95538 1.00000
  S3 S 0.65193 0.65193 0.37755 1.00000
  S4 S 0.01579 0.01579 0.28686 1.00000
  S5 S 0.98421 0.98421 0.71314 1.00000
  S6 S 0.31794 0.31794 0.04462 1.00000
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