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Tb4TeSeS2

Alexandria ALEX

Alex-ID: agm004850751 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Tb4TeSeS2
Alex-ID
agm004850751
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
193.42
ų
Cell a
4.0381
Å
Cell b
7.1667
Å
Cell c
7.0642
Å
α angle
71.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4TeSeS2
Tb
4.00 · 50.0%
Te
1.00 · 12.5%
Se
1.00 · 12.5%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
-1.9416
eV/atom
Corrected total energy
-48.9496
eV
Raw total energy
-47.6227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0326
eV
DOS at Fermi level
2.8674
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Tb2TeS Tb2SeS

Computed at

2022-07-19 13:45:05.413611

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: agm004850751).

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 agm004850751
data_agm004850751
_cell_length_a     4.03809
_cell_length_b     7.16674
_cell_length_c     7.06417
_cell_angle_alpha  71.10253
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99969
_cell_volume       193.41732
_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 0.79054 0.72638 1.00000
  Tb2 Tb 1.00000 0.20946 0.27362 1.00000
  Tb3 Tb 0.50000 0.78307 0.25007 1.00000
  Tb4 Tb 0.50000 0.21693 0.74993 1.00000
  Te1 Te 0.50000 0.50000 1.00000 1.00000
  Se1 Se 0.00000 0.49999 0.50000 1.00000
  S1 S 0.00000 0.00000 1.00000 1.00000
  S2 S 0.50000 0.00000 0.50000 1.00000
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