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K2PaAlSe5

Alexandria ALEX

Alex-ID: agm005157496 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2PaAlSe5
Alex-ID
agm005157496
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
583.95
ų
Cell a
4.1907
Å
Cell b
9.8865
Å
Cell c
14.4221
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2PaAlSe5
K
4.00 · 22.2%
Pa
2.00 · 11.1%
Al
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
-1.2199
eV/atom
Corrected total energy
-87.7615
eV
Raw total energy
-87.7615
eV

Electronic Structure

Indirect band gap
0.4420
eV
Direct band gap
0.5604
eV
DOS at Fermi level
-0.0527
Total magnetisation
0.2133
μB

Additional Information

Prototype ID

ABC2D5_78_spg36

Decomposition

KAlSe2 KPaSe3

Computed at

2023-01-06 13:44:02.619311

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: agm005157496).

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 agm005157496
data_agm005157496
_cell_length_a     4.19073
_cell_length_b     9.88646
_cell_length_c     14.42210
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.23623
_cell_volume       583.95394
_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
  K1 K 0.88210 0.76420 0.83083 1.00000
  K2 K 0.10598 0.21195 0.67448 1.00000
  K3 K 0.11790 0.23580 0.33083 1.00000
  K4 K 0.89402 0.78805 0.17448 1.00000
  Pa1 Pa 0.79149 0.58297 0.53050 1.00000
  Pa2 Pa 0.20851 0.41703 0.03050 1.00000
  Al1 Al 0.56838 0.13676 0.92093 1.00000
  Al2 Al 0.43162 0.86324 0.42093 1.00000
  Se1 Se 0.34242 0.68484 0.00773 1.00000
  Se2 Se 0.69527 0.39054 0.89445 1.00000
  Se3 Se 0.50682 0.01365 0.78625 1.00000
  Se4 Se 0.29624 0.59248 0.65747 1.00000
  Se5 Se 0.94171 0.88342 0.52134 1.00000
  Se6 Se 0.65758 0.31516 0.50773 1.00000
  Se7 Se 0.30473 0.60946 0.39445 1.00000
  Se8 Se 0.49318 0.98635 0.28625 1.00000
  Se9 Se 0.70376 0.40752 0.15747 1.00000
  Se10 Se 0.05829 0.11658 0.02134 1.00000
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