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K3PaCr3Se8

Alexandria ALEX

Alex-ID: agm045190952 · Space group: R-3m (#166)

Basic Information

Formula
K3PaCr3Se8
Alex-ID
agm045190952
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
396.02
ų
Cell a
7.6910
Å
Cell b
7.6910
Å
Cell c
8.9109
Å
α angle
64.47
°
β angle
115.53
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3PaCr3Se8
K
3.00 · 20.0%
Pa
1.00 · 6.7%
Cr
3.00 · 20.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
-0.9590
eV/atom
Corrected total energy
-83.9847
eV
Raw total energy
-83.9847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
4.2439
Total magnetisation
10.0071
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

KPa2Se5 KCr5Se8 K3PaSe4 Cr

Computed at

2024-12-08 13:34:40

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: agm045190952).

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 agm045190952
data_agm045190952
_cell_length_a     7.69096
_cell_length_b     7.69096
_cell_length_c     8.91094
_cell_angle_alpha  64.47024
_cell_angle_beta   115.52976
_cell_angle_gamma  119.97555
_cell_volume       396.01547
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.00000 1.00000
  K3 K 0.00000 0.50000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.50000 0.50000 1.00000
  Cr3 Cr 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.72445 0.27555 0.67343 1.00000
  Se2 Se 0.27555 0.72445 0.32657 1.00000
  Se3 Se 0.24249 0.75751 0.69400 1.00000
  Se4 Se 0.75751 0.24249 0.30600 1.00000
  Se5 Se 0.70900 0.75755 0.69400 1.00000
  Se6 Se 0.29100 0.24245 0.30600 1.00000
  Se7 Se 0.24245 0.29100 0.69400 1.00000
  Se8 Se 0.75755 0.70900 0.30600 1.00000
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