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V(AgCl2)3

Alexandria ALEX

Alex-ID: agm005993393 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
V(AgCl2)3
Alex-ID
agm005993393
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
453.59
ų
Cell a
6.6946
Å
Cell b
6.6538
Å
Cell c
10.1882
Å
α angle
90.00
°
β angle
88.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(AgCl2)3
V
2.00 · 10.0%
Ag
6.00 · 30.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-1.0734
eV/atom
Corrected total energy
-71.8587
eV
Raw total energy
-71.8587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
17.5320
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB3C6_416_spg14

Decomposition

AgCl VCl3

Computed at

2023-09-14 03:33:23

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: agm005993393).

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 agm005993393
data_agm005993393
_cell_length_a     6.69462
_cell_length_b     6.65380
_cell_length_c     10.18825
_cell_angle_alpha  89.99999
_cell_angle_beta   88.13010
_cell_angle_gamma  90.00000
_cell_volume       453.59010
_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 0.50000 0.50000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50579 0.03724 0.75946 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  Ag3 Ag 0.49421 0.96276 0.24054 1.00000
  Ag4 Ag 0.00579 0.46276 0.25946 1.00000
  Ag5 Ag 0.00000 0.00000 0.50000 1.00000
  Ag6 Ag 0.99421 0.53724 0.74054 1.00000
  Cl1 Cl 0.31030 0.83168 0.94894 1.00000
  Cl2 Cl 0.34996 0.80191 0.58069 1.00000
  Cl3 Cl 0.39000 0.58569 0.28292 1.00000
  Cl4 Cl 0.61000 0.41431 0.71708 1.00000
  Cl5 Cl 0.65004 0.19809 0.41931 1.00000
  Cl6 Cl 0.68970 0.16832 0.05106 1.00000
  Cl7 Cl 0.81030 0.66832 0.44894 1.00000
  Cl8 Cl 0.84996 0.69809 0.08069 1.00000
  Cl9 Cl 0.89000 0.91431 0.78292 1.00000
  Cl10 Cl 0.11000 0.08569 0.21708 1.00000
  Cl11 Cl 0.15004 0.30191 0.91931 1.00000
  Cl12 Cl 0.18970 0.33168 0.55106 1.00000
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