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Tb4Zn2S

Alexandria ALEX

Alex-ID: agm006045992 · Space group: C2/m (#12)

Basic Information

Formula
Tb4Zn2S
Alex-ID
agm006045992
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.11
ų
Cell a
3.9219
Å
Cell b
6.6370
Å
Cell c
7.4451
Å
α angle
74.97
°
β angle
74.73
°
γ angle
72.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Zn2S
Tb
4.00 · 57.1%
Zn
2.00 · 28.6%
S
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
-0.8257
eV/atom
Corrected total energy
-30.9931
eV
Raw total energy
-30.3297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
7.6115
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C4_919_spg12

Decomposition

Tb2Zn Tb6ZnS4 TbZn

Computed at

2023-10-16 08:10:23

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: agm006045992).

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 agm006045992
data_agm006045992
_cell_length_a     3.92195
_cell_length_b     6.63705
_cell_length_c     7.44505
_cell_angle_alpha  74.96817
_cell_angle_beta   74.72853
_cell_angle_gamma  72.81495
_cell_volume       175.10710
_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 0.09235 0.19392 0.62137 1.00000
  Tb2 Tb 0.90765 0.80608 0.37863 1.00000
  Tb3 Tb 0.32763 0.26016 0.08457 1.00000
  Tb4 Tb 0.67237 0.73984 0.91543 1.00000
  Zn1 Zn 0.38631 0.55464 0.67274 1.00000
  Zn2 Zn 0.61369 0.44536 0.32726 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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