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V3SeI7

Alexandria ALEX

Alex-ID: agm002245337 · Space group: P3m1 (#156)

Basic Information

Formula
V3SeI7
Alex-ID
agm002245337
Elements
3
Sites
11
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
349.35
ų
Cell a
7.2180
Å
Cell b
7.4757
Å
Cell c
7.4757
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3SeI7
I
7.00 · 63.6%
Se
1.00 · 9.1%
V
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0948
eV/atom
Formation energy
-0.4182
eV/atom
Corrected total energy
-46.2975
eV
Raw total energy
-46.2975
eV

Electronic Structure

Indirect band gap
0.2404
eV
Direct band gap
0.2404
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_0_spg156

Decomposition

V7Se12 VI3 V3Se4

Computed at

2018-07-16 11:38:11

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: agm002245337).

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 agm002245337
data_agm002245337
_cell_length_a     7.21800
_cell_length_b     7.47574
_cell_length_c     7.47574
_cell_angle_alpha  119.99992
_cell_angle_beta   89.99985
_cell_angle_gamma  90.00015
_cell_volume       349.34596
_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
  I1 I 0.25945 0.33154 0.16577 1.00000
  I2 I 0.71048 0.50073 0.49927 1.00000
  I3 I 0.25945 0.83423 0.66846 1.00000
  I4 I 0.71048 0.99855 0.49927 1.00000
  I5 I 0.30847 0.33333 0.66667 1.00000
  I6 I 0.25944 0.83423 0.16577 1.00000
  I7 I 0.71048 0.50073 0.00145 1.00000
  Se1 Se 0.74201 0.00000 1.00000 1.00000
  V1 V 0.50339 0.73687 0.86843 1.00000
  V2 V 0.50339 0.13157 0.26313 1.00000
  V3 V 0.50339 0.13156 0.86844 1.00000
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