Cs2K6SeO3
Alexandria ALEXAlex-ID: agm071521801 · Space group: P4_332 (#212)
Basic Information
Formula
Cs2K6SeO3
Alex-ID
agm071521801
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,845.31
ų
Cell a
12.2656
Å
Cell b
12.2656
Å
Cell c
12.2656
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs2K6SeO3
Cs
8.00 · 16.7%
K
24.00 · 50.0%
Se
4.00 · 8.3%
O
12.00 · 25.0%
Energy & Stability
Energy above hull
0.0550
eV/atom
Formation energy
-1.1554
eV/atom
Corrected total energy
-162.2250
eV
Raw total energy
-153.7975
eV
Electronic Structure
Indirect band gap
0.5699
eV
Direct band gap
0.5735
eV
DOS at Fermi level
-4.0594
Total magnetisation
1.2797
μB
Additional Information
Prototype ID
AB2C3D6_651_spg212
Decomposition
CsKSe Cs2O K2O
Computed at
2024-09-12 19:39:14.912241
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: agm071521801).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071521801
data_agm071521801
_cell_length_a 12.26563
_cell_length_b 12.26563
_cell_length_c 12.26563
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1845.31329
_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 0.85859 0.85859 0.85859 1.00000
Cs2 Cs 0.64141 0.14141 0.35859 1.00000
Cs3 Cs 0.14141 0.35859 0.64141 1.00000
Cs4 Cs 0.35859 0.64141 0.14141 1.00000
Cs5 Cs 0.10859 0.60859 0.89141 1.00000
Cs6 Cs 0.39141 0.39141 0.39141 1.00000
Cs7 Cs 0.60859 0.89141 0.10859 1.00000
Cs8 Cs 0.89141 0.10859 0.60859 1.00000
K1 K 0.94659 0.36786 0.41402 1.00000
K2 K 0.55341 0.63214 0.91402 1.00000
K3 K 0.05341 0.86786 0.08598 1.00000
K4 K 0.44659 0.13214 0.58598 1.00000
K5 K 0.41402 0.94659 0.36786 1.00000
K6 K 0.91402 0.55341 0.63214 1.00000
K7 K 0.08598 0.05341 0.86786 1.00000
K8 K 0.58598 0.44659 0.13214 1.00000
K9 K 0.36786 0.41402 0.94659 1.00000
K10 K 0.63214 0.91402 0.55341 1.00000
K11 K 0.86786 0.08598 0.05341 1.00000
K12 K 0.13214 0.58598 0.44659 1.00000
K13 K 0.61786 0.69659 0.33598 1.00000
K14 K 0.88214 0.30341 0.83598 1.00000
K15 K 0.11786 0.80341 0.66402 1.00000
K16 K 0.38214 0.19659 0.16402 1.00000
K17 K 0.19659 0.16402 0.38214 1.00000
K18 K 0.80341 0.66402 0.11786 1.00000
K19 K 0.30341 0.83598 0.88214 1.00000
K20 K 0.69659 0.33598 0.61786 1.00000
K21 K 0.66402 0.11786 0.80341 1.00000
K22 K 0.16402 0.38214 0.19659 1.00000
K23 K 0.33598 0.61786 0.69659 1.00000
K24 K 0.83598 0.88214 0.30341 1.00000
Se1 Se 0.12500 0.12500 0.12500 1.00000
Se2 Se 0.37500 0.87500 0.62500 1.00000
Se3 Se 0.87500 0.62500 0.37500 1.00000
Se4 Se 0.62500 0.37500 0.87500 1.00000
O1 O 0.62500 0.91011 0.33989 1.00000
O2 O 0.87500 0.08989 0.83989 1.00000
O3 O 0.37500 0.41011 0.16011 1.00000
O4 O 0.12500 0.58989 0.66011 1.00000
O5 O 0.33989 0.62500 0.91011 1.00000
O6 O 0.83989 0.87500 0.08989 1.00000
O7 O 0.16011 0.37500 0.41011 1.00000
O8 O 0.66011 0.12500 0.58989 1.00000
O9 O 0.91011 0.33989 0.62500 1.00000
O10 O 0.08989 0.83989 0.87500 1.00000
O11 O 0.41011 0.16011 0.37500 1.00000
O12 O 0.58989 0.66011 0.12500 1.00000
