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Cs3Pm3TcS8

Alexandria ALEX

Alex-ID: agm004696331 · Space group: R-3m (#166)

Basic Information

Formula
Cs3Pm3TcS8
Alex-ID
agm004696331
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
468.64
ų
Cell a
8.1107
Å
Cell b
8.1110
Å
Cell c
9.4667
Å
α angle
115.38
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Pm3TcS8
Cs
3.00 · 20.0%
Pm
3.00 · 20.0%
Tc
1.00 · 6.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1211
eV/atom
Formation energy
-1.8121
eV/atom
Corrected total energy
-87.3889
eV
Raw total energy
-82.0812
eV

Electronic Structure

Indirect band gap
0.7264
eV
Direct band gap
0.8974
eV
DOS at Fermi level
-0.1003
Total magnetisation
2.9992
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

CsPmS2 TcS2

Computed at

2023-02-20 15:49:44.554717

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: agm004696331).

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 agm004696331
data_agm004696331
_cell_length_a     8.11070
_cell_length_b     8.11096
_cell_length_c     9.46669
_cell_angle_alpha  115.38214
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99891
_cell_volume       468.64222
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.50000 0.00000 1.00000
  Cs3 Cs 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  S1 S 0.27097 0.54193 0.31303 1.00000
  S2 S 0.72903 0.45807 0.68697 1.00000
  S3 S 0.79406 0.58812 0.32899 1.00000
  S4 S 0.20594 0.41188 0.67101 1.00000
  S5 S 0.79408 0.03481 0.32902 1.00000
  S6 S 0.20592 0.96519 0.67098 1.00000
  S7 S 0.24073 0.03481 0.32902 1.00000
  S8 S 0.75927 0.96519 0.67098 1.00000
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