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Ce3HoS7

Alexandria ALEX

Alex-ID: agm078980957 · Space group: Imm2 (#44)

Basic Information

Formula
Ce3HoS7
Alex-ID
agm078980957
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
242.30
ų
Cell a
8.4811
Å
Cell b
8.4811
Å
Cell c
8.4811
Å
α angle
152.64
°
β angle
119.15
°
γ angle
67.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3HoS7
Ce
3.00 · 27.3%
Ho
1.00 · 9.1%
S
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-2.3126
eV/atom
Corrected total energy
-76.7110
eV
Raw total energy
-72.0668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
10.3368
Total magnetisation
1.1663
μB

Additional Information

Prototype ID

AB3C7_733_spg44

Decomposition

CeS2 Ce3S5 Ho2S3

Computed at

2025-01-10 08:38:24

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: agm078980957).

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 agm078980957
data_agm078980957
_cell_length_a     8.48107
_cell_length_b     8.48107
_cell_length_c     8.48107
_cell_angle_alpha  152.64419
_cell_angle_beta   119.15014
_cell_angle_gamma  67.95901
_cell_volume       242.30190
_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 0.00602 0.74425 0.26178 1.00000
  Ce2 Ce 0.51753 0.25575 0.26178 1.00000
  Ce3 Ce 0.01118 0.50000 0.51118 1.00000
  Ho1 Ho 0.47382 0.00000 0.47382 1.00000
  S1 S 0.40115 0.60902 0.79213 1.00000
  S2 S 0.18311 0.39098 0.79213 1.00000
  S3 S 0.38623 0.81613 0.57009 1.00000
  S4 S 0.75396 0.18387 0.57009 1.00000
  S5 S 0.82331 0.86274 0.96057 1.00000
  S6 S 0.09783 0.13726 0.96057 1.00000
  S7 S 0.69245 0.50000 0.19245 1.00000
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