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Pm3S13

Alexandria ALEX

Alex-ID: agm007809347 · Space group: P1 (#1)

Basic Information

Formula
Pm3S13
Alex-ID
agm007809347
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
418.32
ų
Cell a
6.7784
Å
Cell b
5.6647
Å
Cell c
11.2118
Å
α angle
96.05
°
β angle
82.89
°
γ angle
100.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3S13
Pm
3.00 · 18.8%
S
13.00 · 81.3%

Energy & Stability

Energy above hull
0.0877
eV/atom
Formation energy
-1.3645
eV/atom
Corrected total energy
-89.7406
eV
Raw total energy
-81.1157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2272
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B13_9_spg38

Decomposition

PmS2 PmS13

Computed at

2024-04-24 06:40:54.486126

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: agm007809347).

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 agm007809347
data_agm007809347
_cell_length_a     6.77839
_cell_length_b     5.66470
_cell_length_c     11.21180
_cell_angle_alpha  96.05097
_cell_angle_beta   82.88703
_cell_angle_gamma  100.65789
_cell_volume       418.31729
_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 0.95941 0.04238 0.69894 1.00000
  Pm2 Pm 0.23362 0.66848 0.99214 1.00000
  Pm3 Pm 0.02768 0.99341 0.32232 1.00000
  S1 S 0.05123 0.58747 0.76753 1.00000
  S2 S 0.36886 0.58502 0.73691 1.00000
  S3 S 0.55058 0.87300 0.82651 1.00000
  S4 S 0.86427 0.81170 0.09106 1.00000
  S5 S 0.18162 0.15101 0.91693 1.00000
  S6 S 0.87939 0.10496 0.98938 1.00000
  S7 S 0.09134 0.48779 0.23727 1.00000
  S8 S 0.40557 0.61251 0.20406 1.00000
  S9 S 0.41034 0.97494 0.18491 1.00000
  S10 S 0.21844 0.85995 0.50746 1.00000
  S11 S 0.72012 0.82700 0.50305 1.00000
  S12 S 0.26778 0.22498 0.51017 1.00000
  S13 S 0.76976 0.19539 0.51135 1.00000
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