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K2VZnF7

Alexandria ALEX

Alex-ID: agm021667488 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
K2VZnF7
Alex-ID
agm021667488
Elements
4
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
336.35
ų
Cell a
7.7708
Å
Cell b
7.7708
Å
Cell c
7.7708
Å
α angle
120.93
°
β angle
117.00
°
γ angle
91.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2VZnF7
K
4.00 · 18.2%
V
2.00 · 9.1%
Zn
2.00 · 9.1%
F
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.0551
eV/atom
Corrected total energy
-112.3023
eV
Raw total energy
-108.9383
eV

Electronic Structure

Indirect band gap
2.4014
eV
Direct band gap
2.4014
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D7_14_spg74

Decomposition

K2VZnF7

Computed at

2025-01-14 13:57:05

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: agm021667488).

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 agm021667488
data_agm021667488
_cell_length_a     7.77082
_cell_length_b     7.77082
_cell_length_c     7.77082
_cell_angle_alpha  120.92530
_cell_angle_beta   116.99827
_cell_angle_gamma  91.84044
_cell_volume       336.35055
_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 0.50000 0.50000 0.00000 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  K3 K 0.50000 0.00000 0.00000 1.00000
  K4 K 0.50000 0.50000 0.50000 1.00000
  V1 V 0.00000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  F1 F 0.70186 0.41194 0.28992 1.00000
  F2 F 0.37798 0.08806 0.28992 1.00000
  F3 F 0.95769 0.57380 0.76244 1.00000
  F4 F 0.68864 0.92620 0.38389 1.00000
  F5 F 0.68864 0.30475 0.76244 1.00000
  F6 F 0.95769 0.19525 0.38389 1.00000
  F7 F 0.04231 0.80475 0.61611 1.00000
  F8 F 0.31136 0.69525 0.23756 1.00000
  F9 F 0.31136 0.07380 0.61611 1.00000
  F10 F 0.04231 0.42620 0.23756 1.00000
  F11 F 0.90581 0.75000 0.15581 1.00000
  F12 F 0.29814 0.58806 0.71008 1.00000
  F13 F 0.62202 0.91194 0.71008 1.00000
  F14 F 0.09419 0.25000 0.84419 1.00000
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