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K3ZrF7

Alexandria ALEX

Alex-ID: agm002149098 · Space group: Cm (#8)

Basic Information

Formula
K3ZrF7
Alex-ID
agm002149098
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
205.18
ų
Cell a
5.9981
Å
Cell b
5.9981
Å
Cell c
6.8883
Å
α angle
66.50
°
β angle
66.50
°
γ angle
89.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3ZrF7
K
3.00 · 27.3%
Zr
1.00 · 9.1%
F
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-3.5800
eV/atom
Corrected total energy
-61.1786
eV
Raw total energy
-61.1786
eV

Electronic Structure

Indirect band gap
6.1453
eV
Direct band gap
6.1745
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C7_8_spg8

Decomposition

K5Zr2F13 KF

Computed at

2018-06-12 20:47:44

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: agm002149098).

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 agm002149098
data_agm002149098
_cell_length_a     5.99813
_cell_length_b     5.99813
_cell_length_c     6.88825
_cell_angle_alpha  66.50194
_cell_angle_beta   66.50190
_cell_angle_gamma  89.36614
_cell_volume       205.17571
_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 0.76345 0.23127 0.50411 1.00000
  K2 K 0.50887 0.50887 0.97918 1.00000
  K3 K 0.23128 0.76345 0.50411 1.00000
  Zr1 Zr 0.04738 0.04738 0.96945 1.00000
  F1 F 0.86951 0.86951 0.84900 1.00000
  F2 F 0.90792 0.33826 0.78125 1.00000
  F3 F 0.69535 0.02394 0.22422 1.00000
  F4 F 0.33826 0.90792 0.78126 1.00000
  F5 F 0.34783 0.34783 0.73860 1.00000
  F6 F 0.02393 0.69535 0.22422 1.00000
  F7 F 0.14123 0.14122 0.19459 1.00000
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