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KVAsCO7

Alexandria ALEX

Alex-ID: agm011250862 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
KVAsCO7
Alex-ID
agm011250862
Elements
5
Sites
22
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
328.68
ų
Cell a
5.2912
Å
Cell b
6.4482
Å
Cell c
9.7566
Å
α angle
90.00
°
β angle
99.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KVAsCO7
K
2.00 · 9.1%
V
2.00 · 9.1%
As
2.00 · 9.1%
C
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-2.0407
eV/atom
Corrected total energy
-162.4995
eV
Raw total energy
-149.3035
eV

Electronic Structure

Indirect band gap
1.9148
eV
Direct band gap
1.9426
eV
DOS at Fermi level
0.0000
Total magnetisation
1.8712
μB

Additional Information

Prototype ID

ABCDE7_24_spg4

Decomposition

KVAsO5 CO2

Computed at

2025-03-18 11:01:07

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: agm011250862).

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 agm011250862
data_agm011250862
_cell_length_a     5.29119
_cell_length_b     6.44821
_cell_length_c     9.75664
_cell_angle_alpha  90.00000
_cell_angle_beta   99.11335
_cell_angle_gamma  90.00000
_cell_volume       328.68139
_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 0.07936 0.12748 0.14557 1.00000
  K2 K 0.92064 0.62748 0.85443 1.00000
  V1 V 0.72952 0.73305 0.33141 1.00000
  V2 V 0.27048 0.23305 0.66859 1.00000
  As1 As 0.69053 0.23602 0.44327 1.00000
  As2 As 0.30947 0.73602 0.55673 1.00000
  C1 C 0.54194 0.73740 0.08805 1.00000
  C2 C 0.45806 0.23740 0.91195 1.00000
  O1 O 0.55022 0.22719 0.03610 1.00000
  O2 O 0.79568 0.74001 0.13714 1.00000
  O3 O 0.41050 0.74586 0.19375 1.00000
  O4 O 0.72856 0.44260 0.33486 1.00000
  O5 O 0.73130 0.03343 0.33432 1.00000
  O6 O 0.09656 0.74136 0.40742 1.00000
  O7 O 0.38432 0.23776 0.48019 1.00000
  O8 O 0.61568 0.73776 0.51981 1.00000
  O9 O 0.90344 0.24136 0.59258 1.00000
  O10 O 0.26870 0.53343 0.66568 1.00000
  O11 O 0.27144 0.94260 0.66514 1.00000
  O12 O 0.58950 0.24586 0.80625 1.00000
  O13 O 0.20432 0.24000 0.86286 1.00000
  O14 O 0.44978 0.72719 0.96390 1.00000
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