K2Se2O5
Alexandria ALEXAlex-ID: agm005276095 · Space group: Pbca (#61)
Basic Information
Formula
K2Se2O5
Alex-ID
agm005276095
Elements
3
Sites
144
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
2,818.15
ų
Cell a
10.0147
Å
Cell b
10.8196
Å
Cell c
26.0085
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2Se2O5
K
32.00 · 22.2%
Se
32.00 · 22.2%
O
80.00 · 55.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.6749
eV/atom
Corrected total energy
-784.8070
eV
Raw total energy
-728.6238
eV
Electronic Structure
Indirect band gap
3.5831
eV
Direct band gap
3.5831
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0004
μB
Additional Information
Prototype ID
A2B2C5_85_spg61
Decomposition
K2Se2O5
Computed at
2023-05-05 01:59:16.254038
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: agm005276095).
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 agm005276095
data_agm005276095
_cell_length_a 10.01473
_cell_length_b 10.81958
_cell_length_c 26.00849
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2818.15434
_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 0.50241 0.49262 0.86727 1.00000
K2 K 0.99614 0.79863 0.99079 1.00000
K3 K 0.49759 0.50738 0.13273 1.00000
K4 K 0.12232 0.49453 0.12389 1.00000
K5 K 0.43307 0.75244 0.74362 1.00000
K6 K 0.56693 0.24756 0.25638 1.00000
K7 K 0.49614 0.70137 0.99079 1.00000
K8 K 0.50386 0.79863 0.49079 1.00000
K9 K 0.00386 0.70137 0.49079 1.00000
K10 K 0.49614 0.20137 0.50921 1.00000
K11 K 0.99759 0.49262 0.36727 1.00000
K12 K 0.99759 0.99262 0.13273 1.00000
K13 K 0.93307 0.74756 0.74362 1.00000
K14 K 0.87768 0.50547 0.87611 1.00000
K15 K 0.93307 0.24756 0.75638 1.00000
K16 K 0.43307 0.25244 0.75638 1.00000
K17 K 0.62232 0.50547 0.37611 1.00000
K18 K 0.12232 0.99453 0.37611 1.00000
K19 K 0.00241 0.50738 0.63273 1.00000
K20 K 0.99614 0.29863 0.50921 1.00000
K21 K 0.06693 0.25244 0.25638 1.00000
K22 K 0.56693 0.74756 0.24362 1.00000
K23 K 0.37768 0.99453 0.87611 1.00000
K24 K 0.49759 0.00738 0.36727 1.00000
K25 K 0.06693 0.75244 0.24362 1.00000
K26 K 0.62232 0.00547 0.12389 1.00000
K27 K 0.00386 0.20137 0.00921 1.00000
K28 K 0.50241 0.99262 0.63273 1.00000
K29 K 0.87768 0.00547 0.62389 1.00000
K30 K 0.37768 0.49453 0.62389 1.00000
K31 K 0.00241 0.00738 0.86727 1.00000
K32 K 0.50386 0.29863 0.00921 1.00000
Se1 Se 0.29242 0.48568 0.48567 1.00000
Se2 Se 0.70758 0.51432 0.51433 1.00000
Se3 Se 0.34193 0.29310 0.38669 1.00000
Se4 Se 0.32038 0.20472 0.14117 1.00000
Se5 Se 0.18969 0.00705 0.73992 1.00000
Se6 Se 0.70758 0.01432 0.98567 1.00000
Se7 Se 0.82038 0.29528 0.14117 1.00000
Se8 Se 0.68969 0.49295 0.73992 1.00000
Se9 Se 0.81031 0.49295 0.23992 1.00000
Se10 Se 0.81031 0.99295 0.26008 1.00000
Se11 Se 0.18969 0.50705 0.76008 1.00000
Se12 Se 0.15807 0.79310 0.61331 1.00000
Se13 Se 0.84193 0.20690 0.38669 1.00000
Se14 Se 0.29242 0.98568 0.01433 1.00000
Se15 Se 0.79242 0.51432 0.01433 1.00000
Se16 Se 0.31031 0.50705 0.26008 1.00000
Se17 Se 0.84193 0.70690 0.11331 1.00000
Se18 Se 0.20758 0.98568 0.51433 1.00000
Se19 Se 0.20758 0.48568 0.98567 1.00000
Se20 Se 0.15807 0.29310 0.88669 1.00000
Se21 Se 0.32038 0.70472 0.35883 1.00000
Se22 Se 0.79242 0.01432 0.48567 1.00000
Se23 Se 0.82038 0.79528 0.35883 1.00000
Se24 Se 0.17962 0.70472 0.85883 1.00000
Se25 Se 0.65807 0.70690 0.61331 1.00000
Se26 Se 0.67962 0.29528 0.64117 1.00000
Se27 Se 0.67962 0.79528 0.85883 1.00000
Se28 Se 0.31031 0.00705 0.23992 1.00000
Se29 Se 0.34193 0.79310 0.11331 1.00000
Se30 Se 0.17962 0.20472 0.64117 1.00000
Se31 Se 0.65807 0.20690 0.88669 1.00000
Se32 Se 0.68969 0.99295 0.76008 1.00000
O1 O 0.50919 0.71801 0.64315 1.00000
O2 O 0.09562 0.59620 0.81142 1.00000
O3 O 0.27563 0.32401 0.17932 1.00000
O4 O 0.53718 0.75243 0.88814 1.00000
O5 O 0.17631 0.66170 0.57916 1.00000
O6 O 0.82369 0.33830 0.42084 1.00000
O7 O 0.14270 0.98619 0.04436 1.00000
O8 O 0.96282 0.75243 0.38814 1.00000
O9 O 0.59462 0.59404 0.56190 1.00000
O10 O 0.32369 0.16170 0.42084 1.00000
O11 O 0.30767 0.11034 0.28826 1.00000
O12 O 0.19233 0.61034 0.71174 1.00000
O13 O 0.59562 0.90380 0.81142 1.00000
O14 O 0.84782 0.99650 0.78322 1.00000
O15 O 0.46282 0.24757 0.11186 1.00000
O16 O 0.80767 0.88966 0.21174 1.00000
O17 O 0.67631 0.83830 0.57916 1.00000
O18 O 0.35730 0.48619 0.95564 1.00000
O19 O 0.40538 0.40596 0.43810 1.00000
O20 O 0.64270 0.51381 0.04436 1.00000
O21 O 0.40538 0.90596 0.06190 1.00000
O22 O 0.77563 0.17599 0.17932 1.00000
O23 O 0.00919 0.28199 0.85685 1.00000
O24 O 0.35730 0.98619 0.54436 1.00000
O25 O 0.27563 0.82401 0.32068 1.00000
O26 O 0.77563 0.67599 0.32068 1.00000
O27 O 0.78178 0.12190 0.53226 1.00000
O28 O 0.90538 0.09404 0.43810 1.00000
O29 O 0.90538 0.59404 0.06190 1.00000
O30 O 0.71822 0.62190 0.46774 1.00000
O31 O 0.22437 0.32401 0.67932 1.00000
O32 O 0.64270 0.01381 0.45564 1.00000
O33 O 0.21822 0.87810 0.46774 1.00000
O34 O 0.65218 0.49650 0.21678 1.00000
O35 O 0.90438 0.90380 0.31142 1.00000
O36 O 0.03718 0.24757 0.61186 1.00000
O37 O 0.15218 0.50350 0.28322 1.00000
O38 O 0.85730 0.01381 0.95564 1.00000
O39 O 0.72437 0.67599 0.82068 1.00000
O40 O 0.82369 0.83830 0.07916 1.00000
O41 O 0.65218 0.99650 0.28322 1.00000
O42 O 0.30767 0.61034 0.21174 1.00000
O43 O 0.99081 0.71801 0.14315 1.00000
O44 O 0.67631 0.33830 0.92084 1.00000
O45 O 0.22437 0.82401 0.82068 1.00000
O46 O 0.40438 0.59620 0.31142 1.00000
O47 O 0.49081 0.28199 0.35685 1.00000
O48 O 0.90438 0.40380 0.18858 1.00000
O49 O 0.19233 0.11034 0.78826 1.00000
O50 O 0.80767 0.38966 0.28826 1.00000
O51 O 0.99081 0.21801 0.35685 1.00000
O52 O 0.28178 0.37810 0.53226 1.00000
O53 O 0.50919 0.21801 0.85685 1.00000
O54 O 0.72437 0.17599 0.67932 1.00000
O55 O 0.85730 0.51381 0.54436 1.00000
O56 O 0.09462 0.90596 0.56190 1.00000
O57 O 0.84782 0.49650 0.71678 1.00000
O58 O 0.00919 0.78199 0.64315 1.00000
O59 O 0.46282 0.74757 0.38814 1.00000
O60 O 0.32369 0.66170 0.07916 1.00000
O61 O 0.34782 0.50350 0.78322 1.00000
O62 O 0.17631 0.16170 0.92084 1.00000
O63 O 0.34782 0.00350 0.71678 1.00000
O64 O 0.40438 0.09620 0.18858 1.00000
O65 O 0.09562 0.09620 0.68858 1.00000
O66 O 0.96282 0.25243 0.11186 1.00000
O67 O 0.28178 0.87810 0.96774 1.00000
O68 O 0.21822 0.37810 0.03226 1.00000
O69 O 0.15218 0.00350 0.21678 1.00000
O70 O 0.53718 0.25243 0.61186 1.00000
O71 O 0.03718 0.74757 0.88814 1.00000
O72 O 0.78178 0.62190 0.96774 1.00000
O73 O 0.71822 0.12190 0.03226 1.00000
O74 O 0.09462 0.40596 0.93810 1.00000
O75 O 0.69233 0.88966 0.71174 1.00000
O76 O 0.59462 0.09404 0.93810 1.00000
O77 O 0.69233 0.38966 0.78826 1.00000
O78 O 0.14270 0.48619 0.45564 1.00000
O79 O 0.59562 0.40380 0.68858 1.00000
O80 O 0.49081 0.78199 0.14315 1.00000
