Navigation

HEAS Data Platform · Materials Science Database

VPb2Se2ClO8

Alexandria ALEX

Alex-ID: agm005221121 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
VPb2Se2ClO8
Alex-ID
agm005221121
Elements
5
Sites
28
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
465.43
ų
Cell a
5.3677
Å
Cell b
8.5737
Å
Cell c
10.9295
Å
α angle
67.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VPb2Se2ClO8
V
2.00 · 7.1%
Pb
4.00 · 14.3%
Se
4.00 · 14.3%
Cl
2.00 · 7.1%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-1.6659
eV/atom
Corrected total energy
-175.5178
eV
Raw total energy
-160.9172
eV

Electronic Structure

Indirect band gap
1.5890
eV
Direct band gap
1.6602
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2E8_28_spg4

Decomposition

V2Pb4(Se2O7)3 Pb3SeCl4O3 V2PbO6 V2O5

Computed at

2023-05-12 04:22:01.023637

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: agm005221121).

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 agm005221121
data_agm005221121
_cell_length_a     5.36773
_cell_length_b     8.57371
_cell_length_c     10.92949
_cell_angle_alpha  67.71728
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       465.42914
_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 0.96662 0.64897 0.94121 1.00000
  V2 V 0.46662 0.35103 0.05879 1.00000
  Pb1 Pb 0.43801 0.82426 0.19083 1.00000
  Pb2 Pb 0.93801 0.17574 0.80917 1.00000
  Pb3 Pb 0.98009 0.69679 0.50368 1.00000
  Pb4 Pb 0.48009 0.30321 0.49632 1.00000
  Se1 Se 0.47660 0.86930 0.80696 1.00000
  Se2 Se 0.97660 0.13070 0.19304 1.00000
  Se3 Se 0.98767 0.51094 0.27107 1.00000
  Se4 Se 0.48767 0.48906 0.72893 1.00000
  Cl1 Cl 0.49400 0.86195 0.45315 1.00000
  Cl2 Cl 0.99400 0.13805 0.54685 1.00000
  O1 O 0.69804 0.81380 0.93872 1.00000
  O2 O 0.19804 0.18620 0.06128 1.00000
  O3 O 0.19902 0.86634 0.89019 1.00000
  O4 O 0.69902 0.13366 0.10981 1.00000
  O5 O 0.52811 0.08151 0.74183 1.00000
  O6 O 0.02811 0.91849 0.25817 1.00000
  O7 O 0.21017 0.56030 0.36918 1.00000
  O8 O 0.71017 0.43970 0.63082 1.00000
  O9 O 0.72857 0.57907 0.33126 1.00000
  O10 O 0.22857 0.42093 0.66874 1.00000
  O11 O 0.05948 0.67561 0.12499 1.00000
  O12 O 0.55948 0.32439 0.87501 1.00000
  O13 O 0.78103 0.47214 0.03533 1.00000
  O14 O 0.28103 0.52786 0.96467 1.00000
  O15 O 0.91609 0.66890 0.78587 1.00000
  O16 O 0.41609 0.33110 0.21413 1.00000
Get direct link