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Tb6HC2S3

Alexandria ALEX

Alex-ID: agm006740941 · Space group: C2/m (#12)

Basic Information

Formula
Tb6HC2S3
Alex-ID
agm006740941
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.51
ų
Cell a
6.4975
Å
Cell b
6.4975
Å
Cell c
6.6552
Å
α angle
80.74
°
β angle
80.74
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6HC2S3
Tb
6.00 · 50.0%
H
1.00 · 8.3%
C
2.00 · 16.7%
S
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
-1.4301
eV/atom
Corrected total energy
-79.0250
eV
Raw total energy
-77.0347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Tb6C3S2 Tb3CS2 TbH2 Tb

Computed at

2024-05-09 21:44:41.188702

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: agm006740941).

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 agm006740941
data_agm006740941
_cell_length_a     6.49750
_cell_length_b     6.49750
_cell_length_c     6.65518
_cell_angle_alpha  80.74382
_cell_angle_beta   80.74382
_cell_angle_gamma  119.95532
_cell_volume       230.50961
_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 0.56944 0.92377 0.22444 1.00000
  Tb2 Tb 0.72084 0.72084 0.77970 1.00000
  Tb3 Tb 0.43056 0.07623 0.77556 1.00000
  Tb4 Tb 0.92377 0.56944 0.22444 1.00000
  Tb5 Tb 0.27916 0.27916 0.22030 1.00000
  Tb6 Tb 0.07623 0.43056 0.77556 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  C1 C 0.66718 0.33282 0.00000 1.00000
  C2 C 0.33282 0.66718 0.00000 1.00000
  S1 S 0.83813 0.16187 0.50000 1.00000
  S2 S 0.16187 0.83813 0.50000 1.00000
  S3 S 0.50000 0.50000 0.50000 1.00000
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