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CsHoScS3

Alexandria ALEX

Alex-ID: agm005035356 · Space group: P2_1/m (#11)

Basic Information

Formula
CsHoScS3
Alex-ID
agm005035356
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
374.12
ų
Cell a
4.2421
Å
Cell b
9.2673
Å
Cell c
10.2316
Å
α angle
111.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHoScS3
Cs
2.00 · 16.7%
Ho
2.00 · 16.7%
Sc
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1395
eV/atom
Formation energy
-2.0435
eV/atom
Corrected total energy
-72.8198
eV
Raw total energy
-68.8390
eV

Electronic Structure

Indirect band gap
0.0232
eV
Direct band gap
0.1686
eV
DOS at Fermi level
6.1367
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABCD3_429_spg11

Decomposition

CsHoS2 ScS

Computed at

2022-07-07 08:38:11.510349

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: agm005035356).

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 agm005035356
data_agm005035356
_cell_length_a     4.24212
_cell_length_b     9.26726
_cell_length_c     10.23163
_cell_angle_alpha  111.55022
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       374.11668
_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 0.25000 0.22283 0.23327 1.00000
  Cs2 Cs 0.75000 0.77717 0.76673 1.00000
  Ho1 Ho 0.25000 0.66260 0.13117 1.00000
  Ho2 Ho 0.75000 0.33740 0.86883 1.00000
  Sc1 Sc 0.25000 0.08827 0.61224 1.00000
  Sc2 Sc 0.75000 0.91173 0.38776 1.00000
  S1 S 0.75000 0.86686 0.13657 1.00000
  S2 S 0.25000 0.13314 0.86343 1.00000
  S3 S 0.25000 0.80464 0.43812 1.00000
  S4 S 0.75000 0.19536 0.56188 1.00000
  S5 S 0.75000 0.47940 0.14771 1.00000
  S6 S 0.25000 0.52060 0.85229 1.00000
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