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HEAS Data Platform · Materials Science Database

VSClO4

Alexandria ALEX

Alex-ID: agm065490937 · Space group: P-1 (#2)

Basic Information

Formula
VSClO4
Alex-ID
agm065490937
Elements
4
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
202.66
ų
Cell a
5.2097
Å
Cell b
5.3028
Å
Cell c
8.3350
Å
α angle
101.93
°
β angle
105.81
°
γ angle
106.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VSClO4
V
2.00 · 14.3%
S
2.00 · 14.3%
Cl
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
-2.0523
eV/atom
Corrected total energy
-97.3983
eV
Raw total energy
-87.0891
eV

Electronic Structure

Indirect band gap
1.6550
eV
Direct band gap
1.7974
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD4_69_spg12

Decomposition

VCl4 VClO VS4 V2(SO4)3

Computed at

2024-12-05 23:43:52

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: agm065490937).

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 agm065490937
data_agm065490937
_cell_length_a     5.20968
_cell_length_b     5.30281
_cell_length_c     8.33504
_cell_angle_alpha  101.92756
_cell_angle_beta   105.81301
_cell_angle_gamma  106.12552
_cell_volume       202.65838
_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 0.16256 0.02857 0.23150 1.00000
  V2 V 0.83744 0.97143 0.76850 1.00000
  S1 S 0.62225 0.67916 0.33756 1.00000
  S2 S 0.37775 0.32084 0.66244 1.00000
  Cl1 Cl 0.14583 0.79065 0.95089 1.00000
  Cl2 Cl 0.85417 0.20935 0.04911 1.00000
  O1 O 0.18702 0.24531 0.47783 1.00000
  O2 O 0.81298 0.75469 0.52217 1.00000
  O3 O 0.20898 0.23112 0.77171 1.00000
  O4 O 0.59944 0.19494 0.66984 1.00000
  O5 O 0.48893 0.37438 0.26451 1.00000
  O6 O 0.51107 0.62562 0.73549 1.00000
  O7 O 0.40056 0.80506 0.33016 1.00000
  O8 O 0.79102 0.76888 0.22829 1.00000
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