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K3HfF7

Alexandria ALEX

Alex-ID: agm002149097 · Space group: Cm (#8)

Basic Information

Formula
K3HfF7
Alex-ID
agm002149097
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
202.23
ų
Cell a
5.9725
Å
Cell b
5.9725
Å
Cell c
6.8465
Å
α angle
113.48
°
β angle
113.48
°
γ angle
89.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3HfF7
K
3.00 · 27.3%
Hf
1.00 · 9.1%
F
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.6436
eV/atom
Corrected total energy
-63.2839
eV
Raw total energy
-63.2839
eV

Electronic Structure

Indirect band gap
6.0947
eV
Direct band gap
6.1188
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_8_spg8

Decomposition

K3HfF7

Computed at

2018-06-12 16:53:15

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: agm002149097).

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 agm002149097
data_agm002149097
_cell_length_a     5.97250
_cell_length_b     5.97250
_cell_length_c     6.84646
_cell_angle_alpha  113.47907
_cell_angle_beta   113.47905
_cell_angle_gamma  89.40473
_cell_volume       202.23301
_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 0.23667 0.76756 0.50337 1.00000
  K2 K 0.49071 0.49071 0.97912 1.00000
  K3 K 0.76756 0.23667 0.50337 1.00000
  Hf1 Hf 0.95306 0.95306 0.96991 1.00000
  F1 F 0.12882 0.12882 0.85038 1.00000
  F2 F 0.09049 0.66468 0.78358 1.00000
  F3 F 0.30133 0.97745 0.22244 1.00000
  F4 F 0.66468 0.09049 0.78358 1.00000
  F5 F 0.65490 0.65490 0.74011 1.00000
  F6 F 0.97745 0.30133 0.22244 1.00000
  F7 F 0.85934 0.85934 0.19170 1.00000
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