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AlV3Se2ClO8

Alexandria ALEX

Alex-ID: agm005282270 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
AlV3Se2ClO8
Alex-ID
agm005282270
Elements
5
Sites
30
Space group
P-1 (#2)
Crystal system
triclinic
Volume
516.87
ų
Cell a
6.5578
Å
Cell b
8.0814
Å
Cell c
10.0711
Å
α angle
90.93
°
β angle
104.40
°
γ angle
90.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlV3Se2ClO8
Al
2.00 · 6.7%
V
6.00 · 20.0%
Se
4.00 · 13.3%
Cl
2.00 · 6.7%
O
16.00 · 53.3%

Energy & Stability

Energy above hull
0.3835
eV/atom
Formation energy
-1.8000
eV/atom
Corrected total energy
-212.0037
eV
Raw total energy
-190.6750
eV

Electronic Structure

Indirect band gap
0.9776
eV
Direct band gap
1.0360
eV
DOS at Fermi level
-0.0508
Total magnetisation
18.0000
μB

Additional Information

Prototype ID

ABC2D3E8_37_spg2

Decomposition

VCl4 AlVO4 V(SeO3)2 VO2 Se

Computed at

2023-05-15 05:51:55.612962

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: agm005282270).

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 agm005282270
data_agm005282270
_cell_length_a     6.55784
_cell_length_b     8.08141
_cell_length_c     10.07106
_cell_angle_alpha  90.92930
_cell_angle_beta   104.39599
_cell_angle_gamma  90.44316
_cell_volume       516.86731
_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
  Al1 Al 0.25152 0.86338 0.74672 1.00000
  Al2 Al 0.74848 0.13662 0.25328 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  V2 V 0.50000 0.00000 0.50000 1.00000
  V3 V 0.00000 0.00000 0.00000 1.00000
  V4 V 0.78343 0.77643 0.24986 1.00000
  V5 V 0.21657 0.22357 0.75014 1.00000
  V6 V 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.68785 0.63390 0.91891 1.00000
  Se2 Se 0.31215 0.36610 0.08109 1.00000
  Se3 Se 0.80389 0.63158 0.57511 1.00000
  Se4 Se 0.19611 0.36842 0.42489 1.00000
  Cl1 Cl 0.18193 0.84817 0.33395 1.00000
  Cl2 Cl 0.81807 0.15183 0.66605 1.00000
  O1 O 0.20522 0.00444 0.87897 1.00000
  O2 O 0.31996 0.38957 0.91354 1.00000
  O3 O 0.79385 0.60413 0.40584 1.00000
  O4 O 0.47459 0.78369 0.87156 1.00000
  O5 O 0.39200 0.23786 0.41403 1.00000
  O6 O 0.96679 0.22377 0.37553 1.00000
  O7 O 0.79478 0.99556 0.12103 1.00000
  O8 O 0.90156 0.75660 0.92641 1.00000
  O9 O 0.03321 0.77623 0.62447 1.00000
  O10 O 0.09844 0.24340 0.07359 1.00000
  O11 O 0.30157 0.02210 0.63925 1.00000
  O12 O 0.69843 0.97790 0.36075 1.00000
  O13 O 0.52541 0.21631 0.12844 1.00000
  O14 O 0.60800 0.76214 0.58597 1.00000
  O15 O 0.68004 0.61043 0.08646 1.00000
  O16 O 0.20615 0.39587 0.59416 1.00000
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