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Tb2CeHoS4

Alexandria ALEX

Alex-ID: agm034164099 · Space group: Imma (#74)

Basic Information

Formula
Tb2CeHoS4
Alex-ID
agm034164099
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
345.75
ų
Cell a
7.8777
Å
Cell b
7.8777
Å
Cell c
7.8777
Å
α angle
120.08
°
β angle
119.89
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2CeHoS4
Tb
4.00 · 25.0%
Ce
2.00 · 12.5%
Ho
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-2.3443
eV/atom
Corrected total energy
-110.0829
eV
Raw total energy
-104.7752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
13.8818
Total magnetisation
0.8845
μB

Additional Information

Prototype ID

ABC2D4_760_spg74

Decomposition

Tb4CeS5 CeHo2S3

Computed at

2025-02-28 20:28:12

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: agm034164099).

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 agm034164099
data_agm034164099
_cell_length_a     7.87769
_cell_length_b     7.87769
_cell_length_c     7.87769
_cell_angle_alpha  120.08255
_cell_angle_beta   119.89191
_cell_angle_gamma  90.02220
_cell_volume       345.75165
_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
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 0.00000 0.00000 0.50000 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 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  S1 S 0.24742 0.25015 0.50273 1.00000
  S2 S 0.24742 0.74469 0.99727 1.00000
  S3 S 0.75258 0.25531 0.00273 1.00000
  S4 S 0.75258 0.74985 0.49727 1.00000
  S5 S 0.75420 0.74862 0.00558 1.00000
  S6 S 0.24303 0.74862 0.49442 1.00000
  S7 S 0.75697 0.25138 0.50558 1.00000
  S8 S 0.24580 0.25138 0.99442 1.00000
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