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Cs(Pm2Se3)2

Alexandria ALEX

Alex-ID: agm003661825 · Space group: I-42m (#121)

Basic Information

Formula
Cs(Pm2Se3)2
Alex-ID
agm003661825
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
343.37
ų
Cell a
7.7426
Å
Cell b
7.7426
Å
Cell c
7.7426
Å
α angle
96.16
°
β angle
116.51
°
γ angle
116.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(Pm2Se3)2
Cs
1.00 · 9.1%
Pm
4.00 · 36.4%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3152
eV/atom
Formation energy
-1.5194
eV/atom
Corrected total energy
-57.5159
eV
Raw total energy
-57.5159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_186_spg121

Decomposition

Pm5Se6 CsPmSe2 Pm2Se3

Computed at

2022-04-08 13:04:16.278907

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: agm003661825).

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 agm003661825
data_agm003661825
_cell_length_a     7.74264
_cell_length_b     7.74264
_cell_length_c     7.74264
_cell_angle_alpha  96.15645
_cell_angle_beta   116.51154
_cell_angle_gamma  116.51154
_cell_volume       343.37003
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.00000 0.20433 0.58716 1.00000
  Pm2 Pm 0.61717 0.41284 0.41284 1.00000
  Pm3 Pm 0.00000 0.58716 0.20433 1.00000
  Pm4 Pm 0.38283 0.79567 0.79567 1.00000
  Se1 Se 0.00000 0.83392 0.53103 1.00000
  Se2 Se 0.00000 0.53103 0.83392 1.00000
  Se3 Se 0.69710 0.16608 0.16608 1.00000
  Se4 Se 0.50000 0.00000 0.50000 1.00000
  Se5 Se 0.30290 0.46897 0.46897 1.00000
  Se6 Se 0.50000 0.50000 0.00000 1.00000
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