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Cs2PaAlSe4

Alexandria ALEX

Alex-ID: agm004769701 · Space group: Fddd (#70)

Basic Information

Formula
Cs2PaAlSe4
Alex-ID
agm004769701
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
677.62
ų
Cell a
6.6439
Å
Cell b
8.2856
Å
Cell c
13.8414
Å
α angle
84.48
°
β angle
76.11
°
γ angle
66.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PaAlSe4
Cs
4.00 · 25.0%
Pa
2.00 · 12.5%
Al
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2288
eV/atom
Formation energy
-1.0429
eV/atom
Corrected total energy
-74.5258
eV
Raw total energy
-74.5258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
13.7772
Total magnetisation
3.6746
μB

Additional Information

Prototype ID

ABC2D4_114_spg70

Decomposition

Cs2Pa2Se5 PaAl3 CsAlSe2 Cs3PaSe4

Computed at

2022-07-12 10:21:48.183770

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: agm004769701).

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 agm004769701
data_agm004769701
_cell_length_a     6.64386
_cell_length_b     8.28558
_cell_length_c     13.84143
_cell_angle_alpha  84.47830
_cell_angle_beta   76.11350
_cell_angle_gamma  66.36371
_cell_volume       677.62497
_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 0.17826 0.00000 0.64347 1.00000
  Cs2 Cs 0.82174 0.00000 0.35653 1.00000
  Cs3 Cs 0.57174 0.50000 0.85653 1.00000
  Cs4 Cs 0.92826 0.50000 0.14347 1.00000
  Pa1 Pa 0.75000 0.50000 0.50000 1.00000
  Pa2 Pa 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.25000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.33188 0.80726 0.10212 1.00000
  Se2 Se 0.24126 0.19274 0.89788 1.00000
  Se3 Se 0.86087 0.80726 0.89788 1.00000
  Se4 Se 0.56600 0.19274 0.10212 1.00000
  Se5 Se 0.41812 0.69274 0.39788 1.00000
  Se6 Se 0.50874 0.30726 0.60212 1.00000
  Se7 Se 0.88913 0.69274 0.60212 1.00000
  Se8 Se 0.18400 0.30726 0.39788 1.00000
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