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K2VZnO4

Alexandria ALEX

Alex-ID: agm004764591 · Space group: Pmmn (#59)

Basic Information

Formula
K2VZnO4
Alex-ID
agm004764591
Elements
4
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
265.24
ų
Cell a
6.0764
Å
Cell b
6.5096
Å
Cell c
6.7057
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2VZnO4
K
4.00 · 25.0%
V
2.00 · 12.5%
Zn
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0960
eV/atom
Formation energy
-2.0702
eV/atom
Corrected total energy
-97.9912
eV
Raw total energy
-89.0088
eV

Electronic Structure

Indirect band gap
1.3662
eV
Direct band gap
1.3662
eV
DOS at Fermi level
-0.0010
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D4_361_spg59

Decomposition

V2ZnO4 K3VO4 Zn ZnO

Computed at

2023-01-28 00:37:20.456452

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: agm004764591).

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 agm004764591
data_agm004764591
_cell_length_a     6.07638
_cell_length_b     6.50963
_cell_length_c     6.70566
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.24205
_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 0.50021 0.27078 0.25262 1.00000
  K2 K 0.50021 0.27078 0.74738 1.00000
  K3 K 0.00021 0.72922 0.75262 1.00000
  K4 K 0.00021 0.72922 0.24738 1.00000
  V1 V 0.49994 0.82295 0.50000 1.00000
  V2 V 0.99994 0.17705 0.00000 1.00000
  Zn1 Zn 0.99991 0.17269 0.50000 1.00000
  Zn2 Zn 0.49991 0.82731 0.00000 1.00000
  O1 O 0.24766 0.02303 0.00000 1.00000
  O2 O 0.74766 0.97697 0.50000 1.00000
  O3 O 0.25312 0.97820 0.50000 1.00000
  O4 O 0.75312 0.02180 0.00000 1.00000
  O5 O 0.49945 0.68024 0.73888 1.00000
  O6 O 0.99945 0.31976 0.23888 1.00000
  O7 O 0.99945 0.31976 0.76112 1.00000
  O8 O 0.49945 0.68024 0.26112 1.00000
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