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Pm2Si2Se7

Alexandria ALEX

Alex-ID: agm003318014 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pm2Si2Se7
Alex-ID
agm003318014
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
328.14
ų
Cell a
6.1945
Å
Cell b
7.4054
Å
Cell c
7.4054
Å
α angle
100.00
°
β angle
97.19
°
γ angle
97.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Si2Se7
Pm
2.00 · 18.2%
Si
2.00 · 18.2%
Se
7.00 · 63.6%

Energy & Stability

Energy above hull
0.2111
eV/atom
Formation energy
-0.8988
eV/atom
Corrected total energy
-54.6680
eV
Raw total energy
-54.6680
eV

Electronic Structure

Indirect band gap
0.3717
eV
Direct band gap
0.8387
eV
DOS at Fermi level
-0.0011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_6_spg12

Decomposition

Pm2Se3 SiSe2

Computed at

2022-01-22 13:23:18.369707

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: agm003318014).

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 agm003318014
data_agm003318014
_cell_length_a     6.19446
_cell_length_b     7.40538
_cell_length_c     7.40538
_cell_angle_alpha  99.99504
_cell_angle_beta   97.19285
_cell_angle_gamma  97.19285
_cell_volume       328.13838
_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 0.00000 0.29346 0.70654 1.00000
  Pm2 Pm 1.00000 0.70654 0.29346 1.00000
  Si1 Si 0.41790 0.22901 0.22901 1.00000
  Si2 Si 0.58210 0.77099 0.77099 1.00000
  Se1 Se 0.76875 0.91627 0.57558 1.00000
  Se2 Se 0.23125 0.42442 0.08373 1.00000
  Se3 Se 0.23125 0.08373 0.42442 1.00000
  Se4 Se 0.76875 0.57558 0.91627 1.00000
  Se5 Se 0.50000 0.00000 0.00000 1.00000
  Se6 Se 0.26831 0.60065 0.60065 1.00000
  Se7 Se 0.73169 0.39935 0.39935 1.00000
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