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VH6C2ClO3

Alexandria ALEX

Alex-ID: agm005239964 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
VH6C2ClO3
Alex-ID
agm005239964
Elements
5
Sites
26
Space group
P-1 (#2)
Crystal system
triclinic
Volume
350.20
ų
Cell a
6.3631
Å
Cell b
6.4692
Å
Cell c
8.7634
Å
α angle
85.74
°
β angle
77.78
°
γ angle
84.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VH6C2ClO3
V
2.00 · 7.7%
H
12.00 · 46.2%
C
4.00 · 15.4%
Cl
2.00 · 7.7%
O
6.00 · 23.1%

Energy & Stability

Energy above hull
0.2508
eV/atom
Formation energy
-0.9632
eV/atom
Corrected total energy
-151.3110
eV
Raw total energy
-143.7332
eV

Electronic Structure

Indirect band gap
3.2171
eV
Direct band gap
3.2171
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D3E6_14_spg2

Decomposition

VH12(ClO2)3 VHO2 VClO H4C C

Computed at

2023-05-10 15:51:50.611378

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: agm005239964).

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 agm005239964
data_agm005239964
_cell_length_a     6.36310
_cell_length_b     6.46924
_cell_length_c     8.76341
_cell_angle_alpha  85.73893
_cell_angle_beta   77.77984
_cell_angle_gamma  84.12200
_cell_volume       350.19933
_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
  V1 V 0.52621 0.50953 0.69868 1.00000
  V2 V 0.47379 0.49047 0.30132 1.00000
  H1 H 0.23661 0.88457 0.88401 1.00000
  H2 H 0.76339 0.11543 0.11599 1.00000
  H3 H 0.98561 0.77459 0.88903 1.00000
  H4 H 0.01439 0.22541 0.11097 1.00000
  H5 H 0.17179 0.65449 0.00490 1.00000
  H6 H 0.82821 0.34551 0.99510 1.00000
  H7 H 0.92184 0.73446 0.55484 1.00000
  H8 H 0.07816 0.26554 0.44516 1.00000
  H9 H 0.93409 0.68467 0.35362 1.00000
  H10 H 0.06591 0.31533 0.64638 1.00000
  H11 H 0.76341 0.90133 0.44043 1.00000
  H12 H 0.23659 0.09867 0.55957 1.00000
  C1 C 0.15701 0.73962 0.89376 1.00000
  C2 C 0.84299 0.26038 0.10624 1.00000
  C3 C 0.82924 0.74042 0.46181 1.00000
  C4 C 0.17076 0.25958 0.53819 1.00000
  Cl1 Cl 0.58244 0.16750 0.74770 1.00000
  Cl2 Cl 0.41756 0.83250 0.25230 1.00000
  O1 O 0.66099 0.60349 0.80992 1.00000
  O2 O 0.33901 0.39651 0.19008 1.00000
  O3 O 0.65551 0.60993 0.50542 1.00000
  O4 O 0.34449 0.39007 0.49458 1.00000
  O5 O 0.25474 0.61398 0.76573 1.00000
  O6 O 0.74526 0.38602 0.23427 1.00000
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