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KFe(SeO3)4

Alexandria ALEX

Alex-ID: agm005247540 · Space group: Amm2 (#38)

Basic Information

Formula
KFe(SeO3)4
Alex-ID
agm005247540
Elements
4
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
326.22
ų
Cell a
6.6761
Å
Cell b
6.6761
Å
Cell c
7.7140
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KFe(SeO3)4
K
1.00 · 5.6%
Fe
1.00 · 5.6%
Se
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2979
eV/atom
Formation energy
-1.0892
eV/atom
Corrected total energy
-102.6306
eV
Raw total energy
-91.4702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0409
eV
DOS at Fermi level
3.0733
Total magnetisation
3.0889
μB

Additional Information

Prototype ID

ABC4D12_104_spg38

Decomposition

KFe(SeO4)2 SeO2

Computed at

2023-05-07 17:34:04.812993

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: agm005247540).

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 agm005247540
data_agm005247540
_cell_length_a     6.67606
_cell_length_b     6.67606
_cell_length_c     7.71398
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.40740
_cell_volume       326.21969
_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 0.91743 0.08257 0.50000 1.00000
  Fe1 Fe 0.73488 0.26512 0.00000 1.00000
  Se1 Se 0.97247 0.59052 0.72998 1.00000
  Se2 Se 0.97247 0.59052 0.27002 1.00000
  Se3 Se 0.40948 0.02753 0.27002 1.00000
  Se4 Se 0.40948 0.02753 0.72998 1.00000
  O1 O 0.24655 0.16465 0.72564 1.00000
  O2 O 0.83535 0.75345 0.72564 1.00000
  O3 O 0.83535 0.75345 0.27436 1.00000
  O4 O 0.24655 0.16465 0.27436 1.00000
  O5 O 0.72925 0.27075 0.76563 1.00000
  O6 O 0.25426 0.74574 0.75942 1.00000
  O7 O 0.25426 0.74574 0.24058 1.00000
  O8 O 0.72925 0.27075 0.23437 1.00000
  O9 O 0.95715 0.50689 0.00000 1.00000
  O10 O 0.99730 0.50899 0.50000 1.00000
  O11 O 0.49311 0.04285 0.00000 1.00000
  O12 O 0.49101 0.00270 0.50000 1.00000
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