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Ce3HoS4

Alexandria ALEX

Alex-ID: agm046750720 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula
Ce3HoS4
Alex-ID
agm046750720
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
358.48
ų
Cell a
6.8952
Å
Cell b
7.9623
Å
Cell c
6.9230
Å
α angle
90.00
°
β angle
109.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3HoS4
Ce
6.00 · 37.5%
Ho
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-2.3628
eV/atom
Corrected total energy
-115.5847
eV
Raw total energy
-110.2770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
28.4279
Total magnetisation
3.6091
μB

Additional Information

Prototype ID

AB3C4_1270_spg13

Decomposition

Ce3HoS4

Computed at

2025-01-16 07:01:24

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: agm046750720).

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 agm046750720
data_agm046750720
_cell_length_a     6.89519
_cell_length_b     7.96228
_cell_length_c     6.92299
_cell_angle_alpha  90.00000
_cell_angle_beta   109.41123
_cell_angle_gamma  90.00000
_cell_volume       358.47703
_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 0.25000 0.62410 0.50000 1.00000
  Ce2 Ce 0.75000 0.37590 0.50000 1.00000
  Ce3 Ce 0.25000 0.37631 0.00000 1.00000
  Ce4 Ce 0.25000 0.87398 0.00000 1.00000
  Ce5 Ce 0.75000 0.62369 0.00000 1.00000
  Ce6 Ce 0.75000 0.12602 0.00000 1.00000
  Ho1 Ho 0.25000 0.12607 0.50000 1.00000
  Ho2 Ho 0.75000 0.87393 0.50000 1.00000
  S1 S 0.00484 0.36997 0.25503 1.00000
  S2 S 0.50018 0.12033 0.25927 1.00000
  S3 S 0.50484 0.63003 0.25503 1.00000
  S4 S 0.00018 0.87967 0.25927 1.00000
  S5 S 0.99982 0.12033 0.74073 1.00000
  S6 S 0.49516 0.36997 0.74497 1.00000
  S7 S 0.49982 0.87967 0.74073 1.00000
  S8 S 0.99516 0.63003 0.74497 1.00000
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