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Cs4SrV6O18

Alexandria ALEX

Alex-ID: agm021264075 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
Cs4SrV6O18
Alex-ID
agm021264075
Elements
4
Sites
58
Space group
R3c (#161)
Crystal system
trigonal
Volume
1,189.11
ų
Cell a
10.6952
Å
Cell b
10.6952
Å
Cell c
10.6952
Å
α angle
81.80
°
β angle
81.80
°
γ angle
81.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4SrV6O18
Cs
8.00 · 13.8%
Sr
2.00 · 3.4%
V
12.00 · 20.7%
O
36.00 · 62.1%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-2.5226
eV/atom
Corrected total energy
-444.4596
eV
Raw total energy
-398.9931
eV

Electronic Structure

Indirect band gap
3.1679
eV
Direct band gap
3.1717
eV
DOS at Fermi level
0.0000
Total magnetisation
0.4185
μB

Additional Information

Prototype ID

AB4C6D18_32_spg161

Decomposition

Cs2SrV4O12 CsVO3

Computed at

2025-02-01 10:28:26

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: agm021264075).

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 agm021264075
data_agm021264075
_cell_length_a     10.69520
_cell_length_b     10.69520
_cell_length_c     10.69520
_cell_angle_alpha  81.79716
_cell_angle_beta   81.79716
_cell_angle_gamma  81.79716
_cell_volume       1189.11082
_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 0.49006 0.49006 0.49006 1.00000
  Cs2 Cs 0.99006 0.99006 0.99006 1.00000
  Cs3 Cs 0.51285 0.06918 0.91295 1.00000
  Cs4 Cs 0.06918 0.91295 0.51285 1.00000
  Cs5 Cs 0.91295 0.51285 0.06918 1.00000
  Cs6 Cs 0.41295 0.56918 0.01285 1.00000
  Cs7 Cs 0.56918 0.01285 0.41295 1.00000
  Cs8 Cs 0.01285 0.41295 0.56918 1.00000
  Sr1 Sr 0.27116 0.27116 0.27116 1.00000
  Sr2 Sr 0.77116 0.77116 0.77116 1.00000
  V1 V 0.15528 0.64783 0.76734 1.00000
  V2 V 0.64783 0.76734 0.15528 1.00000
  V3 V 0.76734 0.15528 0.64783 1.00000
  V4 V 0.26734 0.14783 0.65528 1.00000
  V5 V 0.14783 0.65528 0.26734 1.00000
  V6 V 0.65528 0.26734 0.14783 1.00000
  V7 V 0.41108 0.82433 0.70652 1.00000
  V8 V 0.82433 0.70652 0.41108 1.00000
  V9 V 0.70652 0.41108 0.82433 1.00000
  V10 V 0.20652 0.32433 0.91108 1.00000
  V11 V 0.32433 0.91108 0.20652 1.00000
  V12 V 0.91108 0.20652 0.32433 1.00000
  O1 O 0.67646 0.36909 0.99683 1.00000
  O2 O 0.36909 0.99683 0.67646 1.00000
  O3 O 0.99683 0.67646 0.36909 1.00000
  O4 O 0.49683 0.86909 0.17646 1.00000
  O5 O 0.86909 0.17646 0.49683 1.00000
  O6 O 0.17646 0.49683 0.86909 1.00000
  O7 O 0.67515 0.11693 0.11898 1.00000
  O8 O 0.11693 0.11898 0.67515 1.00000
  O9 O 0.11898 0.67515 0.11693 1.00000
  O10 O 0.61898 0.61693 0.17515 1.00000
  O11 O 0.61693 0.17515 0.61898 1.00000
  O12 O 0.17515 0.61898 0.61693 1.00000
  O13 O 0.27610 0.74589 0.78784 1.00000
  O14 O 0.74589 0.78784 0.27610 1.00000
  O15 O 0.78784 0.27610 0.74589 1.00000
  O16 O 0.28784 0.24589 0.77610 1.00000
  O17 O 0.24589 0.77610 0.28784 1.00000
  O18 O 0.77610 0.28784 0.24589 1.00000
  O19 O 0.00790 0.72794 0.80016 1.00000
  O20 O 0.72794 0.80016 0.00790 1.00000
  O21 O 0.80016 0.00790 0.72794 1.00000
  O22 O 0.30016 0.22794 0.50790 1.00000
  O23 O 0.22794 0.50790 0.30016 1.00000
  O24 O 0.50790 0.30016 0.22794 1.00000
  O25 O 0.29893 0.29744 0.03113 1.00000
  O26 O 0.29744 0.03113 0.29893 1.00000
  O27 O 0.03113 0.29893 0.29744 1.00000
  O28 O 0.53113 0.79744 0.79893 1.00000
  O29 O 0.79744 0.79893 0.53113 1.00000
  O30 O 0.79893 0.53113 0.79744 1.00000
  O31 O 0.46025 0.77268 0.56671 1.00000
  O32 O 0.77268 0.56671 0.46025 1.00000
  O33 O 0.56671 0.46025 0.77268 1.00000
  O34 O 0.06671 0.27268 0.96025 1.00000
  O35 O 0.27268 0.96025 0.06671 1.00000
  O36 O 0.96025 0.06671 0.27268 1.00000
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