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Cs4DyHo3S8

Alexandria ALEX

Alex-ID: agm044922038 · Space group: R-3m (#166)

Basic Information

Formula
Cs4DyHo3S8
Alex-ID
agm044922038
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
467.79
ų
Cell a
9.3464
Å
Cell b
9.3464
Å
Cell c
9.3464
Å
α angle
51.93
°
β angle
51.93
°
γ angle
51.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4DyHo3S8
Cs
4.00 · 25.0%
Dy
1.00 · 6.3%
Ho
3.00 · 18.8%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-2.1633
eV/atom
Corrected total energy
-89.3968
eV
Raw total energy
-84.0892
eV

Electronic Structure

Indirect band gap
2.1450
eV
Direct band gap
2.1450
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

CsHoS2 CsDyS2

Computed at

2024-11-27 03:07:01.467582

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: agm044922038).

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 agm044922038
data_agm044922038
_cell_length_a     9.34642
_cell_length_b     9.34642
_cell_length_c     9.34642
_cell_angle_alpha  51.93159
_cell_angle_beta   51.93159
_cell_angle_gamma  51.93159
_cell_volume       467.78916
_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 0.50000 1.00000
  Cs2 Cs 0.00000 0.50000 0.00000 1.00000
  Cs3 Cs 0.50000 0.00000 0.00000 1.00000
  Cs4 Cs 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.00000 0.50000 0.50000 1.00000
  Ho2 Ho 0.50000 0.50000 0.00000 1.00000
  Ho3 Ho 0.50000 0.00000 0.50000 1.00000
  S1 S 0.22750 0.22750 0.72600 1.00000
  S2 S 0.72600 0.22750 0.22750 1.00000
  S3 S 0.27309 0.27309 0.27309 1.00000
  S4 S 0.22750 0.72600 0.22750 1.00000
  S5 S 0.77250 0.27400 0.77250 1.00000
  S6 S 0.72691 0.72691 0.72691 1.00000
  S7 S 0.27400 0.77250 0.77250 1.00000
  S8 S 0.77250 0.77250 0.27400 1.00000
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