CsV3As5O19

Alexandria ALEX

Alex-ID: agm008952931 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

CsV3As5O19

Alex-ID

agm008952931

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

448.20

Å³

Cell a

6.5581

Cell b

8.6856

Cell c

8.8601

α angle

113.98

β angle

98.23

γ angle

96.44

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsV3As5O19

1.00 · 3.6%

3.00 · 10.7%

5.00 · 17.9%

19.00 · 67.9%

Energy & Stability

Energy above hull

0.0009

eV/atom

Formation energy

-1.9589

eV/atom

Corrected total energy

-200.5150

Raw total energy

-182.1255

Electronic Structure

Indirect band gap

1.3467

Direct band gap

1.4094

DOS at Fermi level

-0.0007

Total magnetisation

3.0000

μB

Additional Information

Prototype ID

AB3C5D19_0_spg8

Decomposition

Cs2V4(AsO6)3 VAs2O7 CsAs3O8 VAsO4

Computed at

2024-12-22 20:10:20

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: agm008952931).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008952931
data_agm008952931
_cell_length_a     6.55806
_cell_length_b     8.68557
_cell_length_c     8.86009
_cell_angle_alpha  113.97837
_cell_angle_beta   98.23063
_cell_angle_gamma  96.43918
_cell_volume       448.20308
_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 0.46952 0.90745 0.88968 1.00000
  V1 V 0.81776 0.76558 0.51253 1.00000
  V2 V 0.16792 0.22016 0.24558 1.00000
  V3 V 0.81951 0.51259 0.75094 1.00000
  As1 As 0.00034 0.19820 0.83148 1.00000
  As2 As 0.99149 0.80537 0.17460 1.00000
  As3 As 0.70807 0.33221 0.33067 1.00000
  As4 As 0.27206 0.38615 0.67235 1.00000
  As5 As 0.26971 0.67871 0.39724 1.00000
  O1 O 0.74527 0.33517 0.52954 1.00000
  O2 O 0.51758 0.79085 0.47391 1.00000
  O3 O 0.12948 0.79173 0.53859 1.00000
  O4 O 0.85204 0.35401 0.85722 1.00000
  O5 O 0.85003 0.69586 0.97222 1.00000
  O6 O 0.86772 0.20052 0.22360 1.00000
  O7 O 0.23484 0.46996 0.36463 1.00000
  O8 O 0.46153 0.21831 0.22259 1.00000
  O9 O 0.80299 0.68127 0.65820 1.00000
  O10 O 0.21806 0.22807 0.46987 1.00000
  O11 O 0.83652 0.84167 0.31727 1.00000
  O12 O 0.17454 0.67280 0.19490 1.00000
  O13 O 0.14721 0.97252 0.16689 1.00000
  O14 O 0.11575 0.53721 0.73557 1.00000
  O15 O 0.51428 0.50801 0.75089 1.00000
  O16 O 0.75787 0.52584 0.32389 1.00000
  O17 O 0.85238 0.01187 0.68335 1.00000
  O18 O 0.10682 0.18128 0.00861 1.00000
  O19 O 0.24528 0.25619 0.78275 1.00000

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