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Pm4Se3S2

Alexandria ALEX

Alex-ID: agm005659462 · Space group: C2/m (#12)

Basic Information

Formula
Pm4Se3S2
Alex-ID
agm005659462
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.08
ų
Cell a
3.9026
Å
Cell b
5.4803
Å
Cell c
12.2638
Å
α angle
96.88
°
β angle
90.00
°
γ angle
110.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Se3S2
Pm
4.00 · 44.4%
Se
3.00 · 33.3%
S
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1338
eV/atom
Formation energy
-1.9767
eV/atom
Corrected total energy
-55.5194
eV
Raw total energy
-54.1924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
4.2592
Total magnetisation
0.7941
μB

Additional Information

Prototype ID

A2B3C4_626_spg12

Decomposition

Pm2Se3 Pm5S6 Pm5Se6

Computed at

2023-06-29 00:50:36.615260

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: agm005659462).

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 agm005659462
data_agm005659462
_cell_length_a     3.90261
_cell_length_b     5.48032
_cell_length_c     12.26375
_cell_angle_alpha  96.87540
_cell_angle_beta   89.99998
_cell_angle_gamma  110.85822
_cell_volume       243.08291
_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 0.58942 0.17885 0.16612 1.00000
  Pm2 Pm 0.11719 0.23437 0.61839 1.00000
  Pm3 Pm 0.88281 0.76563 0.38161 1.00000
  Pm4 Pm 0.41058 0.82115 0.83388 1.00000
  Se1 Se 0.39274 0.78548 0.58785 1.00000
  Se2 Se 0.00000 0.00000 0.00000 1.00000
  Se3 Se 0.60726 0.21452 0.41215 1.00000
  S1 S 0.30484 0.60967 0.21952 1.00000
  S2 S 0.69516 0.39033 0.78048 1.00000
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