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K11(FeO4)4

Alexandria ALEX

Alex-ID: agm008002524 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
K11(FeO4)4
Alex-ID
agm008002524
Elements
3
Sites
31
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
569.22
ų
Cell a
10.7282
Å
Cell b
10.7282
Å
Cell c
10.7282
Å
α angle
136.91
°
β angle
136.91
°
γ angle
62.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K11(FeO4)4
K
11.00 · 35.5%
Fe
4.00 · 12.9%
O
16.00 · 51.6%

Energy & Stability

Energy above hull
0.0785
eV/atom
Formation energy
-1.5687
eV/atom
Corrected total energy
-173.9345
eV
Raw total energy
-151.7659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6981
Total magnetisation
11.0000
μB

Additional Information

Prototype ID

A4B11C16_0_spg121

Decomposition

K4Fe2O5 KFeO2 K2O3

Computed at

2024-07-12 04:31:26.454101

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: agm008002524).

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 agm008002524
data_agm008002524
_cell_length_a     10.72820
_cell_length_b     10.72820
_cell_length_c     10.72820
_cell_angle_alpha  136.90930
_cell_angle_beta   136.90930
_cell_angle_gamma  62.57764
_cell_volume       569.21694
_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 0.27106 0.94020 0.00000 1.00000
  K2 K 0.75000 0.25000 0.50000 1.00000
  K3 K 0.00000 0.50000 0.50000 1.00000
  K4 K 0.70933 0.70933 0.00000 1.00000
  K5 K 0.50000 0.50000 0.00000 1.00000
  K6 K 0.29067 0.29067 0.00000 1.00000
  K7 K 0.05980 0.05980 0.33086 1.00000
  K8 K 0.94020 0.27106 0.00000 1.00000
  K9 K 0.72894 0.72894 0.66914 1.00000
  K10 K 0.25000 0.75000 0.50000 1.00000
  K11 K 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.14528 0.61817 0.00000 1.00000
  Fe2 Fe 0.61817 0.14528 0.00000 1.00000
  Fe3 Fe 0.85472 0.85472 0.47288 1.00000
  Fe4 Fe 0.38183 0.38183 0.52712 1.00000
  O1 O 0.14668 0.77615 0.00000 1.00000
  O2 O 0.64509 0.97485 0.00000 1.00000
  O3 O 0.35767 0.66455 0.26503 1.00000
  O4 O 0.64233 0.90736 0.30687 1.00000
  O5 O 0.22385 0.22385 0.37053 1.00000
  O6 O 0.97485 0.64509 0.00000 1.00000
  O7 O 0.35491 0.35491 0.32976 1.00000
  O8 O 0.33545 0.60048 0.69313 1.00000
  O9 O 0.09264 0.39952 0.73497 1.00000
  O10 O 0.66455 0.35767 0.26503 1.00000
  O11 O 0.90736 0.64233 0.30687 1.00000
  O12 O 0.02515 0.02515 0.67024 1.00000
  O13 O 0.77615 0.14668 0.00000 1.00000
  O14 O 0.85332 0.85332 0.62947 1.00000
  O15 O 0.60048 0.33545 0.69313 1.00000
  O16 O 0.39952 0.09264 0.73497 1.00000
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