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Cs2Pm(BeSe2)2

Alexandria ALEX

Alex-ID: agm004559623 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Pm(BeSe2)2
Alex-ID
agm004559623
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.09
ų
Cell a
3.9587
Å
Cell b
8.6805
Å
Cell c
8.0562
Å
α angle
109.41
°
β angle
104.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Pm(BeSe2)2
Cs
2.00 · 22.2%
Pm
1.00 · 11.1%
Be
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1638
eV/atom
Formation energy
-1.0699
eV/atom
Corrected total energy
-37.5078
eV
Raw total energy
-37.5078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
3.3944
Total magnetisation
0.0039
μB

Additional Information

Prototype ID

AB2C2D4_0_spg12

Decomposition

CsPmSe2 Cs2BeSe2 Be BeSe

Computed at

2022-06-19 10:25:51.523792

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: agm004559623).

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 agm004559623
data_agm004559623
_cell_length_a     3.95871
_cell_length_b     8.68051
_cell_length_c     8.05620
_cell_angle_alpha  109.40961
_cell_angle_beta   104.22282
_cell_angle_gamma  90.00000
_cell_volume       252.09161
_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 0.13316 0.53953 0.26631 1.00000
  Cs2 Cs 0.86684 0.46047 0.73369 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.67061 0.97260 0.34122 1.00000
  Be2 Be 0.32939 0.02740 0.65878 1.00000
  Se1 Se 0.20475 0.13028 0.40951 1.00000
  Se2 Se 0.79525 0.86972 0.59049 1.00000
  Se3 Se 0.53659 0.77271 0.07317 1.00000
  Se4 Se 0.46341 0.22729 0.92683 1.00000
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