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V(AuI3)2

Alexandria ALEX

Alex-ID: agm005759466 · Space group: C2/c (#15)

Basic Information

Formula
V(AuI3)2
Alex-ID
agm005759466
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
792.26
ų
Cell a
6.7885
Å
Cell b
10.8161
Å
Cell c
10.8161
Å
α angle
93.34
°
β angle
91.50
°
γ angle
91.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(AuI3)2
V
2.00 · 11.1%
Au
4.00 · 22.2%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-0.2154
eV/atom
Corrected total energy
-53.8251
eV
Raw total energy
-53.8251
eV

Electronic Structure

Indirect band gap
0.1459
eV
Direct band gap
0.2019
eV
DOS at Fermi level
6.8740
Total magnetisation
1.9953
μB

Additional Information

Prototype ID

AB2C6_848_spg15

Decomposition

AuI3 AuI VI3

Computed at

2023-07-10 14:50:46.744336

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: agm005759466).

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 agm005759466
data_agm005759466
_cell_length_a     6.78847
_cell_length_b     10.81614
_cell_length_c     10.81614
_cell_angle_alpha  93.33522
_cell_angle_beta   91.49715
_cell_angle_gamma  91.49716
_cell_volume       792.25575
_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 0.25000 0.92025 0.07975 1.00000
  V2 V 0.75000 0.07975 0.92025 1.00000
  Au1 Au 0.22970 0.39695 0.39594 1.00000
  Au2 Au 0.27030 0.60406 0.60305 1.00000
  Au3 Au 0.77030 0.60305 0.60406 1.00000
  Au4 Au 0.72970 0.39594 0.39695 1.00000
  I1 I 0.47730 0.25885 0.51013 1.00000
  I2 I 0.02270 0.48987 0.74115 1.00000
  I3 I 0.52270 0.74115 0.48987 1.00000
  I4 I 0.97730 0.51013 0.25885 1.00000
  I5 I 0.88448 0.06474 0.69896 1.00000
  I6 I 0.61552 0.30104 0.93526 1.00000
  I7 I 0.11552 0.93526 0.30104 1.00000
  I8 I 0.38448 0.69896 0.06474 1.00000
  I9 I 0.09181 0.15846 0.03995 1.00000
  I10 I 0.40819 0.96005 0.84154 1.00000
  I11 I 0.90819 0.84154 0.96005 1.00000
  I12 I 0.59181 0.03995 0.15846 1.00000
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