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K4O3F4

Alexandria ALEX

Alex-ID: agm005708517 · Space group: Amm2 (#38)

Basic Information

Formula
K4O3F4
Alex-ID
agm005708517
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
216.71
ų
Cell a
5.0611
Å
Cell b
4.6116
Å
Cell c
10.4526
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4O3F4
K
4.00 · 36.4%
O
3.00 · 27.3%
F
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1542
eV/atom
Formation energy
-2.1403
eV/atom
Corrected total energy
-48.5088
eV
Raw total energy
-46.4019
eV

Electronic Structure

Indirect band gap
0.7408
eV
Direct band gap
0.7850
eV
DOS at Fermi level
-0.4612
Total magnetisation
0.3550
μB

Additional Information

Prototype ID

A3B4C4_195_spg187

Decomposition

KOF KF

Computed at

2023-06-29 23:13:43.745798

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: agm005708517).

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 agm005708517
data_agm005708517
_cell_length_a     5.06114
_cell_length_b     4.61163
_cell_length_c     10.45264
_cell_angle_alpha  90.00002
_cell_angle_beta   90.00000
_cell_angle_gamma  117.34336
_cell_volume       216.70701
_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 0.67136 0.35235 0.74938 1.00000
  K2 K 0.67136 0.35235 0.25062 1.00000
  K3 K 0.03259 0.03333 0.50000 1.00000
  K4 K 0.02657 0.03124 1.00000 1.00000
  O1 O 0.29052 0.66442 0.10677 1.00000
  O2 O 0.29052 0.66442 0.89323 1.00000
  O3 O 0.44057 0.74047 0.00000 1.00000
  F1 F 0.68309 0.35693 0.50000 1.00000
  F2 F 0.64005 0.34065 1.00000 1.00000
  F3 F 0.02593 0.03041 0.74716 1.00000
  F4 F 0.02593 0.03041 0.25284 1.00000
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