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Pm6C3S2

Alexandria ALEX

Alex-ID: agm005602522 · Space group: C2/m (#12)

Basic Information

Formula
Pm6C3S2
Alex-ID
agm005602522
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.06
ų
Cell a
6.5993
Å
Cell b
6.6003
Å
Cell c
6.9661
Å
α angle
80.82
°
β angle
71.40
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6C3S2
Pm
6.00 · 54.5%
C
3.00 · 27.3%
S
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-1.0030
eV/atom
Corrected total energy
-75.4631
eV
Raw total energy
-74.1362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
3.9040
Total magnetisation
1.0235
μB

Additional Information

Prototype ID

A2B3C6_107_spg12

Decomposition

Pm2C Pm3CS2 Pm2C3

Computed at

2023-06-12 09:17:51.148907

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: agm005602522).

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 agm005602522
data_agm005602522
_cell_length_a     6.59930
_cell_length_b     6.60032
_cell_length_c     6.96606
_cell_angle_alpha  80.82462
_cell_angle_beta   71.39977
_cell_angle_gamma  60.00508
_cell_volume       249.06031
_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 0.40471 0.65961 0.78666 1.00000
  Pm2 Pm 0.74386 0.00000 0.79219 1.00000
  Pm3 Pm 0.06431 0.34039 0.78666 1.00000
  Pm4 Pm 0.25614 1.00000 0.20781 1.00000
  Pm5 Pm 0.59529 0.34039 0.21334 1.00000
  Pm6 Pm 0.93569 0.65961 0.21334 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.32907 0.34186 1.00000 1.00000
  C3 C 0.67093 0.65814 0.00000 1.00000
  S1 S 0.16547 0.66905 0.50000 1.00000
  S2 S 0.83453 0.33095 0.50000 1.00000
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