Navigation

HEAS Data Platform · Materials Science Database

K3Nb6VO19

Alexandria ALEX

Alex-ID: agm005276986 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
K3Nb6VO19
Alex-ID
agm005276986
Elements
4
Sites
116
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
1,826.81
ų
Cell a
9.2794
Å
Cell b
9.2794
Å
Cell c
24.4977
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Nb6VO19
K
12.00 · 10.3%
Nb
24.00 · 20.7%
V
4.00 · 3.4%
O
76.00 · 65.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.9035
eV/atom
Corrected total energy
-1,004.9993
eV
Raw total energy
-944.8972
eV

Electronic Structure

Indirect band gap
2.3909
eV
Direct band gap
2.3909
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6D19_0_spg189

Decomposition

K3Nb6VO19

Computed at

2023-05-02 21:28:37.901128

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: agm005276986).

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 agm005276986
data_agm005276986
_cell_length_a     9.27939
_cell_length_b     9.27939
_cell_length_c     24.49769
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1826.81428
_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 0.59394 0.59394 0.74008 1.00000
  K2 K 0.40606 0.00000 0.74008 1.00000
  K3 K 0.41655 0.41655 0.50000 1.00000
  K4 K 0.00000 0.40606 0.74008 1.00000
  K5 K 0.00000 0.40606 0.25992 1.00000
  K6 K 0.40316 0.40316 0.00000 1.00000
  K7 K 0.00000 0.59684 0.00000 1.00000
  K8 K 0.59684 0.00000 0.00000 1.00000
  K9 K 0.58345 0.00000 0.50000 1.00000
  K10 K 0.00000 0.58345 0.50000 1.00000
  K11 K 0.40606 0.00000 0.25992 1.00000
  K12 K 0.59394 0.59394 0.25992 1.00000
  Nb1 Nb 0.00000 0.75847 0.82572 1.00000
  Nb2 Nb 0.00000 0.23246 0.42177 1.00000
  Nb3 Nb 0.00000 0.23246 0.57823 1.00000
  Nb4 Nb 0.00000 0.75847 0.17428 1.00000
  Nb5 Nb 0.25349 0.00000 0.07780 1.00000
  Nb6 Nb 0.00000 0.00000 0.30178 1.00000
  Nb7 Nb 0.33333 0.66667 0.13202 1.00000
  Nb8 Nb 0.00000 0.00000 0.69822 1.00000
  Nb9 Nb 0.66667 0.33333 0.86798 1.00000
  Nb10 Nb 0.74651 0.74651 0.92220 1.00000
  Nb11 Nb 0.33333 0.66667 0.86798 1.00000
  Nb12 Nb 0.76754 0.76754 0.57823 1.00000
  Nb13 Nb 0.66667 0.33333 0.13202 1.00000
  Nb14 Nb 0.00000 0.25349 0.07780 1.00000
  Nb15 Nb 0.23246 0.00000 0.57823 1.00000
  Nb16 Nb 0.23246 0.00000 0.42177 1.00000
  Nb17 Nb 0.00000 0.25349 0.92220 1.00000
  Nb18 Nb 0.75847 0.00000 0.82572 1.00000
  Nb19 Nb 0.24153 0.24153 0.82572 1.00000
  Nb20 Nb 0.75847 0.00000 0.17428 1.00000
  Nb21 Nb 0.76754 0.76754 0.42177 1.00000
  Nb22 Nb 0.24153 0.24153 0.17428 1.00000
  Nb23 Nb 0.74651 0.74651 0.07780 1.00000
  Nb24 Nb 0.25349 0.00000 0.92220 1.00000
  V1 V 0.66667 0.33333 0.61872 1.00000
  V2 V 0.66667 0.33333 0.38128 1.00000
  V3 V 0.33333 0.66667 0.38128 1.00000
  V4 V 0.33333 0.66667 0.61872 1.00000
  O1 O 0.00000 0.82316 0.24603 1.00000
  O2 O 0.21107 0.00000 0.83851 1.00000
  O3 O 0.17485 0.17485 0.56708 1.00000
  O4 O 0.31638 0.48180 0.82423 1.00000
  O5 O 0.68891 0.51799 0.92039 1.00000
  O6 O 0.17449 0.47576 0.59242 1.00000
  O7 O 0.00000 0.21107 0.83851 1.00000
  O8 O 0.48201 0.17092 0.07961 1.00000
  O9 O 0.48201 0.17092 0.92039 1.00000
  O10 O 0.48180 0.31638 0.82423 1.00000
  O11 O 0.17449 0.47576 0.40758 1.00000
  O12 O 0.00000 0.20986 0.00000 1.00000
  O13 O 0.52424 0.69873 0.40758 1.00000
  O14 O 0.28543 0.00000 0.50000 1.00000
  O15 O 0.80519 0.00000 0.09058 1.00000
  O16 O 0.21107 0.00000 0.16149 1.00000
  O17 O 0.71457 0.71457 0.50000 1.00000
  O18 O 0.51820 0.83459 0.17577 1.00000
  O19 O 0.82316 0.00000 0.24603 1.00000
  O20 O 0.33333 0.66667 0.31307 1.00000
  O21 O 0.52424 0.69873 0.59242 1.00000
  O22 O 0.19481 0.19481 0.09058 1.00000
  O23 O 0.00000 0.80519 0.90942 1.00000
  O24 O 0.83459 0.51820 0.82423 1.00000
  O25 O 0.17773 0.00000 0.34146 1.00000
  O26 O 0.78893 0.78893 0.16149 1.00000
  O27 O 0.30127 0.82551 0.40758 1.00000
  O28 O 0.82551 0.30127 0.59242 1.00000
  O29 O 0.17092 0.48201 0.07961 1.00000
  O30 O 0.00000 0.80519 0.09058 1.00000
  O31 O 0.00000 0.17773 0.65854 1.00000
  O32 O 0.68362 0.16541 0.82423 1.00000
  O33 O 0.66667 0.33333 0.68693 1.00000
  O34 O 0.17485 0.17485 0.43292 1.00000
  O35 O 0.80519 0.00000 0.90942 1.00000
  O36 O 0.30127 0.82551 0.59242 1.00000
  O37 O 0.33333 0.66667 0.68693 1.00000
  O38 O 0.00000 0.82316 0.75397 1.00000
  O39 O 0.51799 0.68891 0.07961 1.00000
  O40 O 0.17684 0.17684 0.24603 1.00000
  O41 O 0.16541 0.68362 0.17577 1.00000
  O42 O 0.68891 0.51799 0.07961 1.00000
  O43 O 0.82908 0.31109 0.92039 1.00000
  O44 O 0.16541 0.68362 0.82423 1.00000
  O45 O 0.00000 0.82515 0.56708 1.00000
  O46 O 0.79014 0.79014 0.00000 1.00000
  O47 O 0.82551 0.30127 0.40758 1.00000
  O48 O 0.83459 0.51820 0.17577 1.00000
  O49 O 0.51820 0.83459 0.82423 1.00000
  O50 O 0.82515 0.00000 0.43292 1.00000
  O51 O 0.00000 0.17773 0.34146 1.00000
  O52 O 0.00000 0.21107 0.16149 1.00000
  O53 O 0.31109 0.82908 0.92039 1.00000
  O54 O 0.47576 0.17449 0.40758 1.00000
  O55 O 0.47576 0.17449 0.59242 1.00000
  O56 O 0.82908 0.31109 0.07961 1.00000
  O57 O 0.68362 0.16541 0.17577 1.00000
  O58 O 0.82316 0.00000 0.75397 1.00000
  O59 O 0.20986 0.00000 0.00000 1.00000
  O60 O 0.66667 0.33333 0.31307 1.00000
  O61 O 0.48180 0.31638 0.17577 1.00000
  O62 O 0.51799 0.68891 0.92039 1.00000
  O63 O 0.17773 0.00000 0.65854 1.00000
  O64 O 0.31638 0.48180 0.17577 1.00000
  O65 O 0.82515 0.00000 0.56708 1.00000
  O66 O 0.17092 0.48201 0.92039 1.00000
  O67 O 0.00000 0.28543 0.50000 1.00000
  O68 O 0.00000 0.82515 0.43292 1.00000
  O69 O 0.31109 0.82908 0.07961 1.00000
  O70 O 0.69873 0.52424 0.40758 1.00000
  O71 O 0.17684 0.17684 0.75397 1.00000
  O72 O 0.82227 0.82227 0.34146 1.00000
  O73 O 0.78893 0.78893 0.83851 1.00000
  O74 O 0.82227 0.82227 0.65854 1.00000
  O75 O 0.69873 0.52424 0.59242 1.00000
  O76 O 0.19481 0.19481 0.90942 1.00000
Get direct link