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Tb4GeHS2

Alexandria ALEX

Alex-ID: agm004850271 · Space group: Fmm2 (#42)

Alexandria Database API

Basic Information

Formula
Tb4GeHS2
Alex-ID
agm004850271
Elements
4
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
174.77
ų
Cell a
5.5867
Å
Cell b
5.5867
Å
Cell c
6.8609
Å
α angle
114.20
°
β angle
114.20
°
γ angle
89.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4GeHS2
Tb
4.00 · 50.0%
Ge
1.00 · 12.5%
H
1.00 · 12.5%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1390
eV/atom
Formation energy
-1.4645
eV/atom
Corrected total energy
-46.3572
eV
Raw total energy
-45.0303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_400_spg23

Decomposition

Tb4GeS3 Tb2H2S Tb Tb5Ge3

Computed at

2022-07-14 08:53:03.756788

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: agm004850271).

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 agm004850271
data_agm004850271
_cell_length_a     5.58671
_cell_length_b     5.58671
_cell_length_c     6.86095
_cell_angle_alpha  114.20291
_cell_angle_beta   114.20291
_cell_angle_gamma  89.60160
_cell_volume       174.77466
_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 0.96826 0.43456 1.00000 1.00000
  Tb2 Tb 0.43456 0.96826 1.00000 1.00000
  Tb3 Tb 0.18930 0.18930 0.49753 1.00000
  Tb4 Tb 0.69177 0.69177 0.50247 1.00000
  Ge1 Ge 0.93355 0.93355 0.00000 1.00000
  H1 H 0.39737 0.39737 1.00000 1.00000
  S1 S 0.19126 0.69126 0.50000 1.00000
  S2 S 0.69126 0.19126 0.50000 1.00000
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