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CsPaSe3

Alexandria ALEX

Alex-ID: agm070183530 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CsPaSe3
Alex-ID
agm070183530
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
388.24
ų
Cell a
7.8688
Å
Cell b
7.8688
Å
Cell c
7.2403
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPaSe3
Cs
2.00 · 20.0%
Pa
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-1.3950
eV/atom
Corrected total energy
-55.6036
eV
Raw total energy
-55.6036
eV

Electronic Structure

Indirect band gap
0.7236
eV
Direct band gap
0.7519
eV
DOS at Fermi level
-0.1872
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_12_spg194

Decomposition

CsPaSe3

Computed at

2025-02-06 12:48:02

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: agm070183530).

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 agm070183530
data_agm070183530
_cell_length_a     7.86882
_cell_length_b     7.86882
_cell_length_c     7.24026
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       388.24322
_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 0.66667 0.33333 0.25000 1.00000
  Cs2 Cs 0.33333 0.66667 0.75000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Pa2 Pa 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.68614 0.84307 0.25000 1.00000
  Se2 Se 0.84307 0.15693 0.75000 1.00000
  Se3 Se 0.31386 0.15693 0.75000 1.00000
  Se4 Se 0.15693 0.84307 0.25000 1.00000
  Se5 Se 0.84307 0.68614 0.75000 1.00000
  Se6 Se 0.15693 0.31386 0.25000 1.00000
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