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V4Cu9(ClO9)2

Alexandria ALEX

Alex-ID: agm003241978 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
V4Cu9(ClO9)2
Alex-ID
agm003241978
Elements
4
Sites
33
Space group
P-1 (#2)
Crystal system
triclinic
Volume
462.29
ų
Cell a
6.5338
Å
Cell b
8.3917
Å
Cell c
9.3416
Å
α angle
104.94
°
β angle
96.34
°
γ angle
107.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4Cu9(ClO9)2
V
4.00 · 12.1%
Cu
9.00 · 27.3%
Cl
2.00 · 6.1%
O
18.00 · 54.5%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-1.4882
eV/atom
Corrected total energy
-214.7791
eV
Raw total energy
-195.4098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
9.0707
Total magnetisation
2.8304
μB

Additional Information

Prototype ID

A2B4C9D18_1_spg2

Decomposition

V2CuO6 CuCl2 CuO

Computed at

2021-12-17 03:13:54.127397

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: agm003241978).

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 agm003241978
data_agm003241978
_cell_length_a     6.53378
_cell_length_b     8.39175
_cell_length_c     9.34162
_cell_angle_alpha  104.93645
_cell_angle_beta   96.33698
_cell_angle_gamma  107.43186
_cell_volume       462.28520
_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 0.11214 0.58491 0.35271 1.00000
  V2 V 0.88786 0.41509 0.64729 1.00000
  V3 V 0.67778 0.75138 0.14949 1.00000
  V4 V 0.32222 0.24862 0.85051 1.00000
  Cu1 Cu 0.85454 0.27191 0.96393 1.00000
  Cu2 Cu 0.14546 0.72809 0.03607 1.00000
  Cu3 Cu 0.58204 0.45498 0.35592 1.00000
  Cu4 Cu 0.41796 0.54502 0.64408 1.00000
  Cu5 Cu 0.83305 0.17007 0.31121 1.00000
  Cu6 Cu 0.16695 0.82993 0.68879 1.00000
  Cu7 Cu 0.50000 0.00000 0.00000 1.00000
  Cu8 Cu 0.00000 0.00000 0.00000 1.00000
  Cu9 Cu 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.34985 0.13288 0.26963 1.00000
  Cl2 Cl 0.65015 0.86712 0.73037 1.00000
  O1 O 0.61030 0.56406 0.19562 1.00000
  O2 O 0.38970 0.43594 0.80438 1.00000
  O3 O 0.86179 0.40890 0.33980 1.00000
  O4 O 0.13821 0.59110 0.66020 1.00000
  O5 O 0.65792 0.46290 0.57859 1.00000
  O6 O 0.34208 0.53710 0.42141 1.00000
  O7 O 0.91024 0.21838 0.53213 1.00000
  O8 O 0.08976 0.78162 0.46787 1.00000
  O9 O 0.88258 0.40639 0.82669 1.00000
  O10 O 0.11742 0.59361 0.17331 1.00000
  O11 O 0.12397 0.22917 0.96639 1.00000
  O12 O 0.87603 0.77083 0.03361 1.00000
  O13 O 0.80524 0.11037 0.09524 1.00000
  O14 O 0.19476 0.88963 0.90476 1.00000
  O15 O 0.54668 0.21586 0.94913 1.00000
  O16 O 0.45332 0.78414 0.05087 1.00000
  O17 O 0.79134 0.93416 0.31602 1.00000
  O18 O 0.20866 0.06584 0.68398 1.00000
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