K3VH6C4O13
Alexandria ALEXAlex-ID: agm003280352 · Space group: P-1 (#2)
Basic Information
Formula
K3VH6C4O13
Alex-ID
agm003280352
Elements
5
Sites
54
Space group
P-1 (#2)
Crystal system
triclinic
Volume
708.67
ų
Cell a
7.9912
Å
Cell b
8.1455
Å
Cell c
11.6723
Å
α angle
89.54
°
β angle
94.82
°
γ angle
110.56
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3VH6C4O13
K
6.00 · 11.1%
V
2.00 · 3.7%
H
12.00 · 22.2%
C
8.00 · 14.8%
O
26.00 · 48.1%
Energy & Stability
Energy above hull
0.0912
eV/atom
Formation energy
-1.7517
eV/atom
Corrected total energy
-361.0236
eV
Raw total energy
-339.4000
eV
Electronic Structure
Indirect band gap
2.9854
eV
Direct band gap
2.9908
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0029
μB
Additional Information
Prototype ID
AB3C4D6E13_0_spg2
Decomposition
KHCO3 VHO2 H2O C CO2
Computed at
2022-05-14 08:59:40.618442
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: agm003280352).
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 agm003280352
data_agm003280352
_cell_length_a 7.99122
_cell_length_b 8.14552
_cell_length_c 11.67226
_cell_angle_alpha 89.54378
_cell_angle_beta 94.81501
_cell_angle_gamma 110.56364
_cell_volume 708.66793
_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 0.45491 0.72697 0.52250 1.00000
K2 K 0.54509 0.27303 0.47750 1.00000
K3 K 0.85367 0.73002 0.77064 1.00000
K4 K 0.14633 0.26998 0.22936 1.00000
K5 K 0.41413 0.97050 0.83041 1.00000
K6 K 0.58587 0.02950 0.16959 1.00000
V1 V 0.83341 0.19351 0.70400 1.00000
V2 V 0.16659 0.80649 0.29600 1.00000
H1 H 0.09811 0.65174 0.61142 1.00000
H2 H 0.90189 0.34826 0.38858 1.00000
H3 H 0.14441 0.57182 0.72688 1.00000
H4 H 0.85559 0.42818 0.27312 1.00000
H5 H 0.39820 0.46814 0.76547 1.00000
H6 H 0.60180 0.53186 0.23453 1.00000
H7 H 0.56128 0.43057 0.71910 1.00000
H8 H 0.43872 0.56943 0.28090 1.00000
H9 H 0.59567 0.70231 0.99556 1.00000
H10 H 0.40433 0.29769 0.00444 1.00000
H11 H 0.38889 0.62483 0.99574 1.00000
H12 H 0.61111 0.37517 0.00426 1.00000
C1 C 0.91694 0.18306 0.95069 1.00000
C2 C 0.08306 0.81694 0.04931 1.00000
C3 C 0.08822 0.33315 0.91780 1.00000
C4 C 0.91178 0.66685 0.08220 1.00000
C5 C 0.11441 0.26541 0.54908 1.00000
C6 C 0.88559 0.73459 0.45092 1.00000
C7 C 0.15744 0.13671 0.63610 1.00000
C8 C 0.84256 0.86329 0.36390 1.00000
O1 O 0.67029 0.01706 0.64673 1.00000
O2 O 0.32971 0.98294 0.35327 1.00000
O3 O 0.74124 0.34959 0.70908 1.00000
O4 O 0.25876 0.65041 0.29092 1.00000
O5 O 0.80391 0.10529 0.86395 1.00000
O6 O 0.19609 0.89471 0.13605 1.00000
O7 O 0.08270 0.37532 0.81208 1.00000
O8 O 0.91730 0.62468 0.18792 1.00000
O9 O 0.89310 0.14416 0.05222 1.00000
O10 O 0.10690 0.85584 0.94778 1.00000
O11 O 0.21470 0.39942 0.99425 1.00000
O12 O 0.78530 0.60058 0.00575 1.00000
O13 O 0.96839 0.29568 0.56587 1.00000
O14 O 0.03161 0.70432 0.43413 1.00000
O15 O 0.03303 0.07070 0.70393 1.00000
O16 O 0.96697 0.92930 0.29607 1.00000
O17 O 0.21192 0.33056 0.47124 1.00000
O18 O 0.78808 0.66944 0.52876 1.00000
O19 O 0.29997 0.10805 0.63428 1.00000
O20 O 0.70003 0.89195 0.36572 1.00000
O21 O 0.17362 0.68204 0.68424 1.00000
O22 O 0.82638 0.31796 0.31576 1.00000
O23 O 0.49848 0.51653 0.71827 1.00000
O24 O 0.50152 0.48347 0.28173 1.00000
O25 O 0.49045 0.73773 0.99734 1.00000
O26 O 0.50955 0.26227 0.00266 1.00000
