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Tb2Ho5S8

Alexandria ALEX

Alex-ID: agm075748089 · Space group: Immm (#71)

Basic Information

Formula
Tb2Ho5S8
Alex-ID
agm075748089
Elements
3
Sites
15
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
332.01
ų
Cell a
7.7720
Å
Cell b
7.7720
Å
Cell c
7.7720
Å
α angle
120.02
°
β angle
119.96
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho5S8
Tb
2.00 · 13.3%
Ho
5.00 · 33.3%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-2.3963
eV/atom
Corrected total energy
-101.1207
eV
Raw total energy
-95.8130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C8_47_spg71

Decomposition

Tb2(HoS2)3 Tb4HoS5 Ho5S6

Computed at

2025-01-10 08:30:54

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: agm075748089).

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 agm075748089
data_agm075748089
_cell_length_a     7.77204
_cell_length_b     7.77204
_cell_length_c     7.77204
_cell_angle_alpha  120.02273
_cell_angle_beta   119.95999
_cell_angle_gamma  90.01498
_cell_volume       332.00597
_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
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Ho2 Ho 0.50000 0.00000 0.00000 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Ho4 Ho 0.50000 0.50000 0.50000 1.00000
  Ho5 Ho 0.00000 0.00000 0.00000 1.00000
  S1 S 0.74891 0.24635 0.99526 1.00000
  S2 S 0.25109 0.75365 0.00474 1.00000
  S3 S 0.74891 0.75365 0.50257 1.00000
  S4 S 0.25109 0.24635 0.49743 1.00000
  S5 S 0.25256 0.75256 0.50000 1.00000
  S6 S 0.74744 0.24744 0.50000 1.00000
  S7 S 0.24874 0.24874 0.00000 1.00000
  S8 S 0.75126 0.75126 0.00000 1.00000
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