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CsV2ZnO6

Alexandria ALEX

Alex-ID: agm004976331 · Space group: C2/c (#15)

Basic Information

Formula
CsV2ZnO6
Alex-ID
agm004976331
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
368.80
ų
Cell a
6.0279
Å
Cell b
8.1122
Å
Cell c
8.1122
Å
α angle
100.51
°
β angle
77.99
°
γ angle
77.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsV2ZnO6
Cs
2.00 · 10.0%
V
4.00 · 20.0%
Zn
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0963
eV/atom
Formation energy
-2.2341
eV/atom
Corrected total energy
-144.9248
eV
Raw total energy
-129.7693
eV

Electronic Structure

Indirect band gap
0.2971
eV
Direct band gap
0.3160
eV
DOS at Fermi level
1.1350
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_574_spg15

Decomposition

Cs2V2ZnO7 V3Zn2O8 Cs2V3O8

Computed at

2022-07-31 14:58:04.437838

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: agm004976331).

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 agm004976331
data_agm004976331
_cell_length_a     6.02791
_cell_length_b     8.11218
_cell_length_c     8.11218
_cell_angle_alpha  100.50785
_cell_angle_beta   77.99073
_cell_angle_gamma  77.99073
_cell_volume       368.79881
_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 0.85884 0.14116 1.00000
  Cs2 Cs 0.75000 0.14116 0.85884 1.00000
  V1 V 0.35992 0.80405 0.64074 1.00000
  V2 V 0.14008 0.35926 0.19595 1.00000
  V3 V 0.64008 0.19595 0.35926 1.00000
  V4 V 0.85992 0.64074 0.80405 1.00000
  Zn1 Zn 0.25000 0.27747 0.72253 1.00000
  Zn2 Zn 0.75000 0.72253 0.27747 1.00000
  O1 O 0.26688 0.02728 0.67521 1.00000
  O2 O 0.23312 0.32479 0.97272 1.00000
  O3 O 0.73312 0.97272 0.32479 1.00000
  O4 O 0.76688 0.67521 0.02728 1.00000
  O5 O 0.46305 0.70201 0.42326 1.00000
  O6 O 0.03695 0.57674 0.29799 1.00000
  O7 O 0.53695 0.29799 0.57674 1.00000
  O8 O 0.96305 0.42326 0.70201 1.00000
  O9 O 0.09993 0.74583 0.75446 1.00000
  O10 O 0.40007 0.24554 0.25417 1.00000
  O11 O 0.90007 0.25417 0.24554 1.00000
  O12 O 0.59993 0.75446 0.74583 1.00000
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