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PmTeS

Alexandria ALEX

Alex-ID: agm005672502 · Space group: Immm (#71)

Basic Information

Formula
PmTeS
Alex-ID
agm005672502
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
169.63
ų
Cell a
7.8515
Å
Cell b
7.8515
Å
Cell c
7.8515
Å
α angle
148.90
°
β angle
136.95
°
γ angle
54.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTeS
Pm
2.00 · 33.3%
Te
2.00 · 33.3%
S
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-1.7706
eV/atom
Corrected total energy
-34.6631
eV
Raw total energy
-33.3362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
0.9584
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9433_spg71

Decomposition

PmTe3 Pm2S3

Computed at

2023-06-20 15:48:20.118637

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: agm005672502).

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 agm005672502
data_agm005672502
_cell_length_a     7.85154
_cell_length_b     7.85154
_cell_length_c     7.85154
_cell_angle_alpha  148.90063
_cell_angle_beta   136.95235
_cell_angle_gamma  54.05142
_cell_volume       169.62698
_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 0.66109 0.66109 0.00000 1.00000
  Pm2 Pm 0.33891 0.33891 0.00000 1.00000
  Te1 Te 0.75269 0.00000 0.75269 1.00000
  Te2 Te 0.24731 0.00000 0.24731 1.00000
  S1 S 0.78660 0.28660 0.50000 1.00000
  S2 S 0.21340 0.71340 0.50000 1.00000
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