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TbCe2(HoS2)3

Alexandria ALEX

Alex-ID: agm004612092 · Space group: C2/m (#12)

Basic Information

Formula
TbCe2(HoS2)3
Alex-ID
agm004612092
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.07
ų
Cell a
6.8003
Å
Cell b
6.8003
Å
Cell c
6.8616
Å
α angle
99.54
°
β angle
99.54
°
γ angle
120.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe2(HoS2)3
Tb
1.00 · 8.3%
Ce
2.00 · 16.7%
Ho
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-2.3445
eV/atom
Corrected total energy
-83.1348
eV
Raw total energy
-79.1541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
11.9358
Total magnetisation
1.5026
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Tb2CeS3 CeHo2S3

Computed at

2022-06-29 23:42:44.146370

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: agm004612092).

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 agm004612092
data_agm004612092
_cell_length_a     6.80026
_cell_length_b     6.80026
_cell_length_c     6.86156
_cell_angle_alpha  99.53994
_cell_angle_beta   99.53994
_cell_angle_gamma  120.06102
_cell_volume       259.06757
_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
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.33360 0.66640 0.00000 1.00000
  Ce2 Ce 0.66640 0.33360 0.00000 1.00000
  Ho1 Ho 0.16648 0.83352 0.50000 1.00000
  Ho2 Ho 0.83352 0.16648 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  S1 S 0.91342 0.58416 0.73977 1.00000
  S2 S 0.75763 0.75763 0.26010 1.00000
  S3 S 0.08658 0.41584 0.26023 1.00000
  S4 S 0.58416 0.91342 0.73977 1.00000
  S5 S 0.24237 0.24237 0.73990 1.00000
  S6 S 0.41584 0.08658 0.26023 1.00000
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