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LaCe3(HoS2)4

Alexandria ALEX

Alex-ID: agm047365048 · Space group: R-3m (#166)

Basic Information

Formula
LaCe3(HoS2)4
Alex-ID
agm047365048
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
354.41
ų
Cell a
7.9894
Å
Cell b
7.9894
Å
Cell c
7.9894
Å
α angle
59.25
°
β angle
59.25
°
γ angle
59.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe3(HoS2)4
La
1.00 · 6.3%
Ce
3.00 · 18.8%
Ho
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-2.3650
eV/atom
Corrected total energy
-111.9026
eV
Raw total energy
-106.5949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
18.0593
Total magnetisation
2.1634
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ce2HoS3 La4HoS5 CeHo2S3

Computed at

2024-12-23 22:33:03

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: agm047365048).

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 agm047365048
data_agm047365048
_cell_length_a     7.98938
_cell_length_b     7.98938
_cell_length_c     7.98938
_cell_angle_alpha  59.24650
_cell_angle_beta   59.24650
_cell_angle_gamma  59.24650
_cell_volume       354.40994
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.50000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Ho4 Ho 0.50000 0.00000 0.00000 1.00000
  S1 S 0.75207 0.25719 0.25719 1.00000
  S2 S 0.25719 0.75207 0.25719 1.00000
  S3 S 0.24542 0.24542 0.24542 1.00000
  S4 S 0.25719 0.25719 0.75207 1.00000
  S5 S 0.74281 0.74281 0.24793 1.00000
  S6 S 0.75458 0.75458 0.75458 1.00000
  S7 S 0.74281 0.24793 0.74281 1.00000
  S8 S 0.24793 0.74281 0.74281 1.00000
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