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Pm8Te3CS3

Alexandria ALEX

Alex-ID: agm004693293 · Space group: R-3m (#166)

Basic Information

Formula
Pm8Te3CS3
Alex-ID
agm004693293
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
423.17
ų
Cell a
8.2233
Å
Cell b
8.2242
Å
Cell c
8.6443
Å
α angle
118.41
°
β angle
90.00
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Te3CS3
Pm
8.00 · 53.3%
Te
3.00 · 20.0%
C
1.00 · 6.7%
S
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-1.5480
eV/atom
Corrected total energy
-92.2561
eV
Raw total energy
-90.2657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
7.1372
Total magnetisation
0.9744
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Pm3TeC Pm3CS2 Pm2TeS Pm

Computed at

2023-02-08 12:50:04.831823

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: agm004693293).

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 agm004693293
data_agm004693293
_cell_length_a     8.22334
_cell_length_b     8.22417
_cell_length_c     8.64435
_cell_angle_alpha  118.41205
_cell_angle_beta   89.99977
_cell_angle_gamma  119.97800
_cell_volume       423.16816
_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
  Pm1 Pm 0.26557 0.53107 0.29638 1.00000
  Pm2 Pm 0.73443 0.46893 0.70362 1.00000
  Pm3 Pm 0.78303 0.56606 0.30440 1.00000
  Pm4 Pm 0.21697 0.43394 0.69560 1.00000
  Pm5 Pm 0.78305 0.02170 0.30447 1.00000
  Pm6 Pm 0.21695 0.97830 0.69553 1.00000
  Pm7 Pm 0.23873 0.02171 0.30444 1.00000
  Pm8 Pm 0.76127 0.97829 0.69556 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.00000 0.50000 0.00000 1.00000
  Te3 Te 0.50000 0.50000 0.00000 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
  S1 S 0.50000 0.00000 0.50000 1.00000
  S2 S 0.50000 0.50000 0.50000 1.00000
  S3 S 0.00000 0.50000 0.50000 1.00000
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