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Ce3Ho(TmS3)2

Alexandria ALEX

Alex-ID: agm034229902 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Ho(TmS3)2
Alex-ID
agm034229902
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.77
ų
Cell a
8.8106
Å
Cell b
8.8106
Å
Cell c
7.9390
Å
α angle
77.35
°
β angle
102.65
°
γ angle
154.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Ho(TmS3)2
Ce
3.00 · 25.0%
Ho
1.00 · 8.3%
Tm
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-2.3399
eV/atom
Corrected total energy
-84.1670
eV
Raw total energy
-80.1863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
15.6597
Total magnetisation
2.1816
μB

Additional Information

Prototype ID

AB2C3D6_498_spg12

Decomposition

Ce3Ho(TmS3)2

Computed at

2024-12-04 15:24:20

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: agm034229902).

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 agm034229902
data_agm034229902
_cell_length_a     8.81061
_cell_length_b     8.81061
_cell_length_c     7.93905
_cell_angle_alpha  77.34810
_cell_angle_beta   102.65190
_cell_angle_gamma  154.37005
_cell_volume       259.76538
_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 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.83518 0.16482 0.16325 1.00000
  Ce3 Ce 0.16482 0.83518 0.83675 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.16743 0.83257 0.33100 1.00000
  Tm2 Tm 0.83257 0.16743 0.66900 1.00000
  S1 S 0.66727 0.33273 0.57300 1.00000
  S2 S 0.33206 0.66794 0.90272 1.00000
  S3 S 0.33273 0.66727 0.42700 1.00000
  S4 S 0.99446 0.00554 0.73739 1.00000
  S5 S 0.00554 0.99446 0.26261 1.00000
  S6 S 0.66794 0.33206 0.09728 1.00000
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