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V(AgI2)4

Alexandria ALEX

Alex-ID: agm097900196 · Space group: P1 (#1)

Basic Information

Formula
V(AgI2)4
Alex-ID
agm097900196
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
543.42
ų
Cell a
4.3799
Å
Cell b
12.0659
Å
Cell c
11.1700
Å
α angle
111.30
°
β angle
83.61
°
γ angle
86.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(AgI2)4
V
1.00 · 7.7%
Ag
4.00 · 30.8%
I
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1032
eV/atom
Formation energy
-0.2016
eV/atom
Corrected total energy
-35.5460
eV
Raw total energy
-35.5460
eV

Electronic Structure

Indirect band gap
0.0976
eV
Direct band gap
0.1927
eV
DOS at Fermi level
4.1654
Total magnetisation
2.8537
μB

Additional Information

Prototype ID

AB4C8_2250_spg1

Decomposition

VI4 AgI

Computed at

2025-06-19 20:22:32

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: agm097900196).

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 agm097900196
data_agm097900196
_cell_length_a     4.37993
_cell_length_b     12.06593
_cell_length_c     11.17001
_cell_angle_alpha  111.29802
_cell_angle_beta   83.61325
_cell_angle_gamma  86.61556
_cell_volume       543.42073
_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 0.30421 0.00962 0.14574 1.00000
  Ag1 Ag 0.84534 0.18169 0.96282 1.00000
  Ag2 Ag 0.94366 0.88441 0.41403 1.00000
  Ag3 Ag 0.32657 0.37668 0.74798 1.00000
  Ag4 Ag 0.88033 0.33593 0.40915 1.00000
  I1 I 0.74482 0.08090 0.33333 1.00000
  I2 I 0.86101 0.22467 0.73926 1.00000
  I3 I 0.41317 0.83739 0.53624 1.00000
  I4 I 0.39094 0.61764 0.88359 1.00000
  I5 I 0.26227 0.24944 0.15233 1.00000
  I6 I 0.32511 0.47038 0.54613 1.00000
  I7 I 0.33745 0.78880 0.16407 1.00000
  I8 I 0.86512 0.94245 0.96532 1.00000
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