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KV3As5O19

Alexandria ALEX

Alex-ID: agm008951237 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KV3As5O19
Alex-ID
agm008951237
Elements
4
Sites
28
Space group
P1 (#1)
Crystal system
triclinic
Volume
438.31
ų
Cell a
6.5473
Å
Cell b
8.6152
Å
Cell c
8.8069
Å
α angle
115.27
°
β angle
98.06
°
γ angle
95.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KV3As5O19
K
1.00 · 3.6%
V
3.00 · 10.7%
As
5.00 · 17.9%
O
19.00 · 67.9%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-1.9501
eV/atom
Corrected total energy
-200.5130
eV
Raw total energy
-182.1235
eV

Electronic Structure

Indirect band gap
1.3198
eV
Direct band gap
1.3429
eV
DOS at Fermi level
-0.0010
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB3C5D19_0_spg8

Decomposition

K2V4(AsO6)3 VAs2O7 KV2(As2O7)2

Computed at

2025-01-01 20:06:37

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: agm008951237).

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 agm008951237
data_agm008951237
_cell_length_a     6.54731
_cell_length_b     8.61524
_cell_length_c     8.80688
_cell_angle_alpha  115.26637
_cell_angle_beta   98.06254
_cell_angle_gamma  95.31046
_cell_volume       438.31016
_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
  K1 K 0.53884 0.12110 0.08706 1.00000
  V1 V 0.18894 0.48371 0.25156 1.00000
  V2 V 0.82136 0.78517 0.76243 1.00000
  V3 V 0.18813 0.23315 0.48842 1.00000
  As1 As 0.00787 0.19189 0.82428 1.00000
  As2 As 0.00116 0.79621 0.16802 1.00000
  As3 As 0.29085 0.67528 0.67912 1.00000
  As4 As 0.72935 0.32071 0.60098 1.00000
  As5 As 0.73041 0.61105 0.32877 1.00000
  O1 O 0.24085 0.47787 0.68083 1.00000
  O2 O 0.49243 0.48455 0.23991 1.00000
  O3 O 0.89182 0.45836 0.26610 1.00000
  O4 O 0.15525 0.14501 0.67284 1.00000
  O5 O 0.15440 0.98533 0.30764 1.00000
  O6 O 0.12349 0.80947 0.77871 1.00000
  O7 O 0.77288 0.77134 0.53438 1.00000
  O8 O 0.52889 0.80009 0.79557 1.00000
  O9 O 0.21142 0.31624 0.34238 1.00000
  O10 O 0.73568 0.53031 0.63538 1.00000
  O11 O 0.14764 0.63521 0.13731 1.00000
  O12 O 0.76061 0.74604 0.22425 1.00000
  O13 O 0.88286 0.80350 0.98647 1.00000
  O14 O 0.87391 0.21163 0.45465 1.00000
  O15 O 0.48629 0.20110 0.53167 1.00000
  O16 O 0.26422 0.66416 0.47468 1.00000
  O17 O 0.16108 0.29197 0.02494 1.00000
  O18 O 0.83694 0.03375 0.83427 1.00000
  O19 O 0.83580 0.33620 0.80780 1.00000
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