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SrVClO2

Alexandria ALEX

Alex-ID: agm005014440 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
SrVClO2
Alex-ID
agm005014440
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
203.51
ų
Cell a
4.2026
Å
Cell b
7.2424
Å
Cell c
7.6242
Å
α angle
118.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrVClO2
Sr
2.00 · 20.0%
V
2.00 · 20.0%
Cl
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1258
eV/atom
Formation energy
-2.6355
eV/atom
Corrected total energy
-70.3121
eV
Raw total energy
-64.1389
eV

Electronic Structure

Indirect band gap
1.6370
eV
Direct band gap
1.6718
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD2_1723_spg11

Decomposition

Sr4Cl6O Sr2VClO4 V2O3 V

Computed at

2022-07-04 21:36:30.773456

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: agm005014440).

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 agm005014440
data_agm005014440
_cell_length_a     4.20264
_cell_length_b     7.24239
_cell_length_c     7.62424
_cell_angle_alpha  118.71908
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.51366
_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
  Sr1 Sr 0.75000 0.18017 0.71407 1.00000
  Sr2 Sr 0.25000 0.81983 0.28593 1.00000
  V1 V 0.25000 0.88546 0.83918 1.00000
  V2 V 0.75000 0.11454 0.16082 1.00000
  Cl1 Cl 0.75000 0.47000 0.20364 1.00000
  Cl2 Cl 0.25000 0.53000 0.79636 1.00000
  O1 O 0.75000 0.92998 0.88007 1.00000
  O2 O 0.25000 0.07002 0.11993 1.00000
  O3 O 0.25000 0.98815 0.65239 1.00000
  O4 O 0.75000 0.01185 0.34761 1.00000
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