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K12Se6O

Alexandria ALEX

Alex-ID: agm006089764 · Space group: R-3 (#148)

Basic Information

Formula
K12Se6O
Alex-ID
agm006089764
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
744.98
ų
Cell a
9.1824
Å
Cell b
9.1823
Å
Cell c
9.1823
Å
α angle
98.62
°
β angle
98.62
°
γ angle
98.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K12Se6O
K
12.00 · 63.2%
Se
6.00 · 31.6%
O
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1724
eV/atom
Formation energy
-1.0060
eV/atom
Corrected total energy
-58.2419
eV
Raw total energy
-57.5396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
38.9316
Total magnetisation
2.4888
μB

Additional Information

Prototype ID

AB6C12_2_spg148

Decomposition

K2Se K2SeO3

Computed at

2023-08-26 06:10:04.766917

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: agm006089764).

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 agm006089764
data_agm006089764
_cell_length_a     9.18235
_cell_length_b     9.18235
_cell_length_c     9.18235
_cell_angle_alpha  98.61793
_cell_angle_beta   98.61793
_cell_angle_gamma  98.61792
_cell_volume       744.98248
_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 0.82224 0.55250 0.40749 1.00000
  K2 K 0.40749 0.82224 0.55250 1.00000
  K3 K 0.55250 0.40749 0.82224 1.00000
  K4 K 0.17776 0.44750 0.59251 1.00000
  K5 K 0.59251 0.17776 0.44750 1.00000
  K6 K 0.44750 0.59251 0.17776 1.00000
  K7 K 0.05649 0.95903 0.29697 1.00000
  K8 K 0.04097 0.70303 0.94351 1.00000
  K9 K 0.70303 0.94351 0.04097 1.00000
  K10 K 0.94351 0.04097 0.70303 1.00000
  K11 K 0.95903 0.29697 0.05649 1.00000
  K12 K 0.29697 0.05649 0.95903 1.00000
  Se1 Se 0.71253 0.86479 0.39001 1.00000
  Se2 Se 0.60999 0.28747 0.13521 1.00000
  Se3 Se 0.13521 0.60999 0.28747 1.00000
  Se4 Se 0.28747 0.13521 0.60999 1.00000
  Se5 Se 0.39001 0.71253 0.86479 1.00000
  Se6 Se 0.86479 0.39001 0.71253 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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