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Tb6PtS4

Alexandria ALEX

Alex-ID: agm030579183 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Tb6PtS4
Alex-ID
agm030579183
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
508.05
ų
Cell a
6.7577
Å
Cell b
6.7577
Å
Cell c
20.2843
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6PtS4
Tb
12.00 · 54.5%
Pt
2.00 · 9.1%
S
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9556
eV/atom
Corrected total energy
-143.8073
eV
Raw total energy
-138.4997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0298
eV
DOS at Fermi level
11.0494
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB4C6_36_spg63

Decomposition

Tb6PtS4

Computed at

2024-08-25 00:11:03.879463

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: agm030579183).

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 agm030579183
data_agm030579183
_cell_length_a     6.75767
_cell_length_b     6.75767
_cell_length_c     20.28434
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.73817
_cell_volume       508.04756
_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 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Tb3 Tb 0.94383 0.05617 0.33523 1.00000
  Tb4 Tb 0.05617 0.94383 0.66477 1.00000
  Tb5 Tb 0.05617 0.94383 0.83523 1.00000
  Tb6 Tb 0.94383 0.05617 0.16477 1.00000
  Tb7 Tb 0.22577 0.77423 0.41514 1.00000
  Tb8 Tb 0.77423 0.22577 0.58486 1.00000
  Tb9 Tb 0.77423 0.22577 0.91514 1.00000
  Tb10 Tb 0.22577 0.77423 0.08486 1.00000
  Tb11 Tb 0.67276 0.32724 0.25000 1.00000
  Tb12 Tb 0.32724 0.67276 0.75000 1.00000
  Pt1 Pt 0.33533 0.66467 0.25000 1.00000
  Pt2 Pt 0.66467 0.33533 0.75000 1.00000
  S1 S 0.13907 0.86093 0.53940 1.00000
  S2 S 0.58725 0.41275 0.12407 1.00000
  S3 S 0.86093 0.13907 0.46060 1.00000
  S4 S 0.41275 0.58725 0.87593 1.00000
  S5 S 0.13907 0.86093 0.96060 1.00000
  S6 S 0.86093 0.13907 0.03940 1.00000
  S7 S 0.41275 0.58725 0.62407 1.00000
  S8 S 0.58725 0.41275 0.37593 1.00000
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