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K2AcZnF6

Alexandria ALEX

Alex-ID: agm004937985 · Space group: Pmmn (#59)

Basic Information

Formula
K2AcZnF6
Alex-ID
agm004937985
Elements
4
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
453.23
ų
Cell a
6.5898
Å
Cell b
7.6900
Å
Cell c
8.9438
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2AcZnF6
K
4.00 · 20.0%
Ac
2.00 · 10.0%
Zn
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3046
eV/atom
Formation energy
-3.1452
eV/atom
Corrected total energy
-95.1327
eV
Raw total energy
-95.1327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
4.9105
Total magnetisation
1.7226
μB

Additional Information

Prototype ID

ABC2D6_691_spg59

Decomposition

K2ZnF4 KAcF4 Zn

Computed at

2022-07-23 03:31:08.110842

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: agm004937985).

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 agm004937985
data_agm004937985
_cell_length_a     6.58983
_cell_length_b     7.68998
_cell_length_c     8.94379
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       453.23266
_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 0.87972 0.26086 1.00000
  K2 K 0.00000 0.12028 0.76086 1.00000
  K3 K 0.50000 0.87972 0.73914 1.00000
  K4 K 0.00000 0.12028 0.23914 1.00000
  Ac1 Ac 0.00000 0.66845 0.50000 1.00000
  Ac2 Ac 0.50000 0.33155 0.00000 1.00000
  Zn1 Zn 0.50000 0.27221 0.50000 1.00000
  Zn2 Zn 0.00000 0.72779 0.00000 1.00000
  F1 F 0.50000 0.23089 0.25552 1.00000
  F2 F 0.50000 0.23089 0.74448 1.00000
  F3 F 0.00000 0.76911 0.24448 1.00000
  F4 F 0.00000 0.76911 0.75552 1.00000
  F5 F 0.25995 0.88553 0.50000 1.00000
  F6 F 0.74005 0.88553 0.50000 1.00000
  F7 F 0.24963 0.43609 0.50000 1.00000
  F8 F 0.75037 0.43609 0.50000 1.00000
  F9 F 0.74963 0.56391 0.00000 1.00000
  F10 F 0.25037 0.56391 0.00000 1.00000
  F11 F 0.24005 0.11447 0.00000 1.00000
  F12 F 0.75995 0.11447 0.00000 1.00000
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