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TbCe(HoS2)2

Alexandria ALEX

Alex-ID: agm032736033 · Space group: Imma (#74)

Basic Information

Formula
TbCe(HoS2)2
Alex-ID
agm032736033
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
342.94
ų
Cell a
7.8562
Å
Cell b
7.8562
Å
Cell c
7.8562
Å
α angle
120.14
°
β angle
119.83
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe(HoS2)2
Tb
2.00 · 12.5%
Ce
2.00 · 12.5%
Ho
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-2.3388
eV/atom
Corrected total energy
-109.8867
eV
Raw total energy
-104.5790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
14.0405
Total magnetisation
0.9474
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

CeHo4S5 Tb4CeS5 CeHo2S3

Computed at

2025-01-07 02:36:21

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: agm032736033).

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 agm032736033
data_agm032736033
_cell_length_a     7.85620
_cell_length_b     7.85620
_cell_length_c     7.85620
_cell_angle_alpha  120.13897
_cell_angle_beta   119.83256
_cell_angle_gamma  90.02486
_cell_volume       342.93511
_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 0.50000 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Ho4 Ho 0.00000 0.00000 0.50000 1.00000
  S1 S 0.75396 0.75666 0.50270 1.00000
  S2 S 0.75396 0.25126 0.99730 1.00000
  S3 S 0.24604 0.74874 0.00270 1.00000
  S4 S 0.24604 0.24334 0.49730 1.00000
  S5 S 0.75696 0.24864 0.50833 1.00000
  S6 S 0.24031 0.24864 0.99167 1.00000
  S7 S 0.75969 0.75136 0.00833 1.00000
  S8 S 0.24304 0.75136 0.49167 1.00000
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