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CsVHSe2O7

Alexandria ALEX

Alex-ID: agm006332015 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CsVHSe2O7
Alex-ID
agm006332015
Elements
5
Sites
24
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
386.54
ų
Cell a
10.7164
Å
Cell b
4.5021
Å
Cell c
8.5262
Å
α angle
70.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsVHSe2O7
Cs
2.00 · 8.3%
V
2.00 · 8.3%
H
2.00 · 8.3%
Se
4.00 · 16.7%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7377
eV/atom
Corrected total energy
-151.5114
eV
Raw total energy
-138.3154
eV

Electronic Structure

Indirect band gap
2.3870
eV
Direct band gap
2.4298
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCD2E7_103_spg11

Decomposition

CsVHSe2O7

Computed at

2024-02-25 11:26:51

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: agm006332015).

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 agm006332015
data_agm006332015
_cell_length_a     10.71641
_cell_length_b     4.50208
_cell_length_c     8.52621
_cell_angle_alpha  69.99788
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       386.54327
_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
  Cs1 Cs 0.25000 0.60060 0.49826 1.00000
  Cs2 Cs 0.75000 0.39940 0.50174 1.00000
  V1 V 0.75000 0.47341 0.96075 1.00000
  V2 V 0.25000 0.52659 0.03925 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  H2 H 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.98916 0.14419 0.18292 1.00000
  Se2 Se 0.48916 0.85581 0.81708 1.00000
  Se3 Se 0.01084 0.85581 0.81708 1.00000
  Se4 Se 0.51084 0.14419 0.18292 1.00000
  O1 O 0.75000 0.10221 0.96632 1.00000
  O2 O 0.25000 0.89779 0.03368 1.00000
  O3 O 0.88439 0.46163 0.13100 1.00000
  O4 O 0.38439 0.53837 0.86900 1.00000
  O5 O 0.11561 0.53837 0.86900 1.00000
  O6 O 0.61561 0.46163 0.13100 1.00000
  O7 O 0.12631 0.31454 0.22051 1.00000
  O8 O 0.62631 0.68546 0.77949 1.00000
  O9 O 0.87369 0.68546 0.77949 1.00000
  O10 O 0.37369 0.31454 0.22051 1.00000
  O11 O 0.94790 0.93843 0.38835 1.00000
  O12 O 0.44790 0.06157 0.61165 1.00000
  O13 O 0.05210 0.06157 0.61165 1.00000
  O14 O 0.55210 0.93843 0.38835 1.00000
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