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PmCuTeS

Alexandria ALEX

Alex-ID: agm005203644 · Space group: R-3m (#166)

Basic Information

Formula
PmCuTeS
Alex-ID
agm005203644
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
200.17
ų
Cell a
4.5110
Å
Cell b
4.5110
Å
Cell c
11.6532
Å
α angle
78.84
°
β angle
78.84
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmCuTeS
Pm
2.00 · 25.0%
Cu
2.00 · 25.0%
Te
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-1.2821
eV/atom
Corrected total energy
-42.6161
eV
Raw total energy
-41.2892
eV

Electronic Structure

Indirect band gap
0.6636
eV
Direct band gap
0.6636
eV
DOS at Fermi level
-0.0191
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1545_spg166

Decomposition

PmTe3 Pm2S3 Cu

Computed at

2022-07-10 19:03:57.501145

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: agm005203644).

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 agm005203644
data_agm005203644
_cell_length_a     4.51104
_cell_length_b     4.51104
_cell_length_c     11.65323
_cell_angle_alpha  78.83977
_cell_angle_beta   78.83977
_cell_angle_gamma  60.00000
_cell_volume       200.17243
_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 0.11171 0.11171 0.66486 1.00000
  Pm2 Pm 0.88829 0.88829 0.33514 1.00000
  Cu1 Cu 0.69979 0.69979 0.90062 1.00000
  Cu2 Cu 0.30021 0.30021 0.09938 1.00000
  Te1 Te 0.61811 0.61811 0.14568 1.00000
  Te2 Te 0.38189 0.38189 0.85432 1.00000
  S1 S 0.80333 0.80333 0.59000 1.00000
  S2 S 0.19667 0.19667 0.41000 1.00000
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