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Cs2PaSe6

Alexandria ALEX

Alex-ID: agm003489079 · Space group: C2/m (#12)

Basic Information

Formula
Cs2PaSe6
Alex-ID
agm003489079
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
342.50
ų
Cell a
4.9415
Å
Cell b
8.9606
Å
Cell c
8.9548
Å
α angle
120.02
°
β angle
86.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PaSe6
Cs
2.00 · 22.2%
Pa
1.00 · 11.1%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1064
eV/atom
Formation energy
-0.9432
eV/atom
Corrected total energy
-40.6435
eV
Raw total energy
-40.6435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
6.7525
Total magnetisation
0.0607
μB

Additional Information

Prototype ID

AB2C6_732_spg65

Decomposition

CsPaSe3 Cs3PaSe8 Se

Computed at

2022-03-10 19:57:51.584389

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: agm003489079).

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 agm003489079
data_agm003489079
_cell_length_a     4.94153
_cell_length_b     8.96062
_cell_length_c     8.95483
_cell_angle_alpha  120.02140
_cell_angle_beta   86.57060
_cell_angle_gamma  90.00000
_cell_volume       342.49537
_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 0.62662 0.67536 0.35071 1.00000
  Cs2 Cs 0.37338 0.32464 0.64929 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.13432 0.32840 0.26112 1.00000
  Se2 Se 0.86568 0.06728 0.73888 1.00000
  Se3 Se 0.86568 0.67160 0.73888 1.00000
  Se4 Se 0.50000 0.19271 1.00000 1.00000
  Se5 Se 0.13432 0.93272 0.26112 1.00000
  Se6 Se 0.50000 0.80729 0.00000 1.00000
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