K2UC2SeSNO8
Alexandria ALEXAlex-ID: agm005258649 · Space group: P2_1/c (#14)
Basic Information
Formula
K2UC2SeSNO8
Alex-ID
agm005258649
Elements
7
Sites
64
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,236.30
ų
Cell a
7.2523
Å
Cell b
11.9273
Å
Cell c
14.3182
Å
α angle
93.44
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2UC2SeSNO8
K
8.00 · 12.5%
U
4.00 · 6.3%
C
8.00 · 12.5%
Se
4.00 · 6.3%
S
4.00 · 6.3%
N
4.00 · 6.3%
O
32.00 · 50.0%
Energy & Stability
Energy above hull
0.2567
eV/atom
Formation energy
-1.8805
eV/atom
Corrected total energy
-469.0568
eV
Raw total energy
-443.9297
eV
Electronic Structure
Indirect band gap
1.3432
eV
Direct band gap
1.3443
eV
DOS at Fermi level
-0.0052
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCDE2F2G8_0_spg14
Decomposition
K4UC3O11 SN SeN UO3 SeS7 CO2
Computed at
2024-11-12 07:22:34
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: agm005258649).
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 agm005258649
data_agm005258649
_cell_length_a 7.25234
_cell_length_b 11.92731
_cell_length_c 14.31823
_cell_angle_alpha 93.44355
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1236.30340
_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 0.85236 0.54688 0.64483 1.00000
K2 K 0.14764 0.45312 0.35517 1.00000
K3 K 0.35236 0.45312 0.85517 1.00000
K4 K 0.64764 0.54688 0.14483 1.00000
K5 K 0.56561 0.83058 0.85573 1.00000
K6 K 0.43439 0.16942 0.14427 1.00000
K7 K 0.06561 0.16942 0.64427 1.00000
K8 K 0.93439 0.83058 0.35573 1.00000
U1 U 0.85886 0.25000 0.95846 1.00000
U2 U 0.14114 0.75000 0.04154 1.00000
U3 U 0.35886 0.75000 0.54154 1.00000
U4 U 0.64114 0.25000 0.45846 1.00000
C1 C 0.96519 0.85153 0.65097 1.00000
C2 C 0.03481 0.14847 0.34903 1.00000
C3 C 0.46519 0.14847 0.84903 1.00000
C4 C 0.53481 0.85153 0.15097 1.00000
C5 C 0.91143 0.97527 0.97820 1.00000
C6 C 0.08857 0.02473 0.02180 1.00000
C7 C 0.41143 0.02473 0.52180 1.00000
C8 C 0.58857 0.97527 0.47820 1.00000
Se1 Se 0.82646 0.55263 0.89912 1.00000
Se2 Se 0.17354 0.44737 0.10088 1.00000
Se3 Se 0.32646 0.44737 0.60088 1.00000
Se4 Se 0.67354 0.55263 0.39912 1.00000
S1 S 0.84372 0.94614 0.70663 1.00000
S2 S 0.15628 0.05386 0.29337 1.00000
S3 S 0.34372 0.05386 0.79337 1.00000
S4 S 0.65628 0.94614 0.20663 1.00000
N1 N 0.55649 0.21815 0.89110 1.00000
N2 N 0.44351 0.78185 0.10890 1.00000
N3 N 0.05649 0.78185 0.60890 1.00000
N4 N 0.94351 0.21815 0.39110 1.00000
O1 O 0.46144 0.76062 0.65715 1.00000
O2 O 0.53856 0.23938 0.34285 1.00000
O3 O 0.96144 0.23938 0.84285 1.00000
O4 O 0.03856 0.76062 0.15715 1.00000
O5 O 0.65297 0.61399 0.84744 1.00000
O6 O 0.34703 0.38601 0.15256 1.00000
O7 O 0.15297 0.38601 0.65256 1.00000
O8 O 0.84703 0.61399 0.34744 1.00000
O9 O 0.24340 0.74285 0.92555 1.00000
O10 O 0.75660 0.25715 0.07445 1.00000
O11 O 0.74340 0.25715 0.57445 1.00000
O12 O 0.25660 0.74285 0.42555 1.00000
O13 O 0.73817 0.43421 0.94346 1.00000
O14 O 0.26183 0.56579 0.05654 1.00000
O15 O 0.23817 0.56579 0.55654 1.00000
O16 O 0.76183 0.43421 0.44346 1.00000
O17 O 0.89507 0.86937 0.97530 1.00000
O18 O 0.10493 0.13063 0.02470 1.00000
O19 O 0.39507 0.13063 0.52470 1.00000
O20 O 0.60493 0.86937 0.47530 1.00000
O21 O 0.89113 0.63138 0.99699 1.00000
O22 O 0.10887 0.36862 0.00301 1.00000
O23 O 0.39113 0.36862 0.50301 1.00000
O24 O 0.60887 0.63138 0.49699 1.00000
O25 O 0.29590 0.95571 0.55173 1.00000
O26 O 0.70410 0.04429 0.44827 1.00000
O27 O 0.79590 0.04429 0.94827 1.00000
O28 O 0.20410 0.95571 0.05173 1.00000
O29 O 0.99993 0.52593 0.82693 1.00000
O30 O 0.00007 0.47407 0.17307 1.00000
O31 O 0.49993 0.47407 0.67307 1.00000
O32 O 0.50007 0.52593 0.32693 1.00000
