Navigation

HEAS Data Platform · Materials Science Database

CeHo2S5

Alexandria ALEX

Alex-ID: agm005886151 · Space group: Cmcm (#63)

Basic Information

Formula
CeHo2S5
Alex-ID
agm005886151
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
460.91
ų
Cell a
5.2933
Å
Cell b
7.1026
Å
Cell c
13.2110
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHo2S5
Ce
2.00 · 12.5%
Ho
4.00 · 25.0%
S
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-2.3366
eV/atom
Corrected total energy
-108.8420
eV
Raw total energy
-102.2074
eV

Electronic Structure

Indirect band gap
0.7947
eV
Direct band gap
0.7959
eV
DOS at Fermi level
-0.4132
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_412_spg63

Decomposition

CeS2 Ho2S3

Computed at

2023-09-05 09:53:33

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: agm005886151).

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 agm005886151
data_agm005886151
_cell_length_a     5.29335
_cell_length_b     7.10259
_cell_length_c     13.21099
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.87821
_cell_volume       460.91406
_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
  Ce1 Ce 0.19944 0.39888 0.25000 1.00000
  Ce2 Ce 0.80056 0.60112 0.75000 1.00000
  Ho1 Ho 0.14393 0.28785 0.94381 1.00000
  Ho2 Ho 0.14393 0.28785 0.55619 1.00000
  Ho3 Ho 0.85607 0.71215 0.44381 1.00000
  Ho4 Ho 0.85607 0.71215 0.05619 1.00000
  S1 S 0.31252 0.62504 0.42892 1.00000
  S2 S 0.31252 0.62504 0.07108 1.00000
  S3 S 0.04668 0.09335 0.37932 1.00000
  S4 S 0.04668 0.09335 0.12068 1.00000
  S5 S 0.23668 0.47337 0.75000 1.00000
  S6 S 0.76332 0.52663 0.25000 1.00000
  S7 S 0.95332 0.90665 0.87932 1.00000
  S8 S 0.95332 0.90665 0.62068 1.00000
  S9 S 0.68748 0.37496 0.57108 1.00000
  S10 S 0.68748 0.37496 0.92892 1.00000
Get direct link