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KV2Bi3O10

Alexandria ALEX

Alex-ID: agm019738604 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KV2Bi3O10
Alex-ID
agm019738604
Elements
4
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
264.73
ų
Cell a
5.7731
Å
Cell b
7.3408
Å
Cell c
7.4147
Å
α angle
112.49
°
β angle
82.85
°
γ angle
114.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KV2Bi3O10
K
1.00 · 6.3%
V
2.00 · 12.5%
Bi
3.00 · 18.8%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1056
eV/atom
Corrected total energy
-114.2538
eV
Raw total energy
-103.8669
eV

Electronic Structure

Indirect band gap
2.8743
eV
Direct band gap
2.9120
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D10_74_spg1

Decomposition

KV2Bi3O10

Computed at

2024-09-14 06:12:05.513261

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: agm019738604).

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 agm019738604
data_agm019738604
_cell_length_a     5.77309
_cell_length_b     7.34084
_cell_length_c     7.41466
_cell_angle_alpha  112.49236
_cell_angle_beta   82.84537
_cell_angle_gamma  114.14910
_cell_volume       264.72629
_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 0.15598 0.84690 0.63514 1.00000
  V1 V 0.20598 0.85579 0.15667 1.00000
  V2 V 0.79128 0.14963 0.84873 1.00000
  Bi1 Bi 0.56858 0.46032 0.24592 1.00000
  Bi2 Bi 0.43606 0.51964 0.74395 1.00000
  Bi3 Bi 0.90082 0.19738 0.37384 1.00000
  O1 O 0.70625 0.42950 0.48514 1.00000
  O2 O 0.27385 0.49672 0.48190 1.00000
  O3 O 0.93936 0.78176 0.29462 1.00000
  O4 O 0.04952 0.21838 0.69547 1.00000
  O5 O 0.85814 0.27963 0.10818 1.00000
  O6 O 0.15720 0.67651 0.91563 1.00000
  O7 O 0.24105 0.11315 0.16769 1.00000
  O8 O 0.68059 0.87464 0.77862 1.00000
  O9 O 0.56606 0.22228 0.80660 1.00000
  O10 O 0.46929 0.87775 0.26190 1.00000
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