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V(Au3I4)2

Alexandria ALEX

Alex-ID: agm072467309 · Space group: P-1 (#2)

Basic Information

Formula
V(Au3I4)2
Alex-ID
agm072467309
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
559.58
ų
Cell a
8.3486
Å
Cell b
10.0634
Å
Cell c
8.4696
Å
α angle
127.40
°
β angle
97.82
°
γ angle
87.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(Au3I4)2
V
1.00 · 6.7%
Au
6.00 · 40.0%
I
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
-0.0813
eV/atom
Corrected total energy
-42.4032
eV
Raw total energy
-42.4032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
8.3405
Total magnetisation
1.9801
μB

Additional Information

Prototype ID

AB6C8_744_spg2

Decomposition

AuI VI3 Au

Computed at

2024-10-08 21:44:11.432331

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: agm072467309).

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 agm072467309
data_agm072467309
_cell_length_a     8.34857
_cell_length_b     10.06345
_cell_length_c     8.46962
_cell_angle_alpha  127.39981
_cell_angle_beta   97.81587
_cell_angle_gamma  87.10078
_cell_volume       559.57506
_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 1.00000 0.99999 0.99998 1.00000
  Au1 Au 0.58509 0.81338 0.51274 1.00000
  Au2 Au 0.68665 0.99790 0.37129 1.00000
  Au3 Au 0.36829 0.82350 0.22778 1.00000
  Au4 Au 0.41489 0.18659 0.48728 1.00000
  Au5 Au 0.31339 0.00215 0.62873 1.00000
  Au6 Au 0.63167 0.17647 0.77222 1.00000
  I1 I 0.71133 0.16765 0.08154 1.00000
  I2 I 0.28864 0.83236 0.91847 1.00000
  I3 I 0.91066 0.82769 0.13804 1.00000
  I4 I 0.32352 0.58354 0.28191 1.00000
  I5 I 0.87344 0.73483 0.61082 1.00000
  I6 I 0.08938 0.17229 0.86192 1.00000
  I7 I 0.67650 0.41650 0.71811 1.00000
  I8 I 0.12656 0.26517 0.38917 1.00000
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