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KFe2(SeO4)3

Alexandria ALEX

Alex-ID: agm032203836 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
KFe2(SeO4)3
Alex-ID
agm032203836
Elements
4
Sites
36
Space group
R-3c (#167)
Crystal system
trigonal
Volume
569.79
ų
Cell a
9.6321
Å
Cell b
9.6321
Å
Cell c
9.6321
Å
α angle
55.76
°
β angle
55.76
°
γ angle
55.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KFe2(SeO4)3
K
2.00 · 5.6%
Fe
4.00 · 11.1%
Se
6.00 · 16.7%
O
24.00 · 66.7%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-1.4397
eV/atom
Corrected total energy
-227.8245
eV
Raw total energy
-200.0376
eV

Electronic Structure

Indirect band gap
0.0534
eV
Direct band gap
0.0534
eV
DOS at Fermi level
10.1993
Total magnetisation
18.0000
μB

Additional Information

Prototype ID

AB2C3D12_34_spg9

Decomposition

Fe2Se2O7 Fe2(SeO4)3 KFe(SeO4)2 Fe2O3

Computed at

2024-12-05 14:48:52

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: agm032203836).

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 agm032203836
data_agm032203836
_cell_length_a     9.63215
_cell_length_b     9.63215
_cell_length_c     9.63215
_cell_angle_alpha  55.76121
_cell_angle_beta   55.76121
_cell_angle_gamma  55.76121
_cell_volume       569.78857
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.15151 0.15151 0.15151 1.00000
  Fe2 Fe 0.84849 0.84849 0.84849 1.00000
  Fe3 Fe 0.34849 0.34849 0.34849 1.00000
  Fe4 Fe 0.65151 0.65151 0.65151 1.00000
  Se1 Se 0.46200 0.03800 0.75000 1.00000
  Se2 Se 0.53800 0.96200 0.25000 1.00000
  Se3 Se 0.03800 0.75000 0.46200 1.00000
  Se4 Se 0.96200 0.25000 0.53800 1.00000
  Se5 Se 0.75000 0.46200 0.03800 1.00000
  Se6 Se 0.25000 0.53800 0.96200 1.00000
  O1 O 0.93280 0.28135 0.06902 1.00000
  O2 O 0.06720 0.71865 0.93098 1.00000
  O3 O 0.21865 0.56720 0.43098 1.00000
  O4 O 0.78135 0.43280 0.56902 1.00000
  O5 O 0.28135 0.06902 0.93280 1.00000
  O6 O 0.71865 0.93098 0.06720 1.00000
  O7 O 0.43098 0.21865 0.56720 1.00000
  O8 O 0.56902 0.78135 0.43280 1.00000
  O9 O 0.06902 0.93280 0.28135 1.00000
  O10 O 0.93098 0.06720 0.71865 1.00000
  O11 O 0.56720 0.43098 0.21865 1.00000
  O12 O 0.43280 0.56902 0.78135 1.00000
  O13 O 0.02094 0.75234 0.64364 1.00000
  O14 O 0.97906 0.24766 0.35636 1.00000
  O15 O 0.74766 0.47906 0.85636 1.00000
  O16 O 0.25234 0.52094 0.14364 1.00000
  O17 O 0.75234 0.64364 0.02094 1.00000
  O18 O 0.24766 0.35636 0.97906 1.00000
  O19 O 0.85636 0.74766 0.47906 1.00000
  O20 O 0.14364 0.25234 0.52094 1.00000
  O21 O 0.64364 0.02094 0.75234 1.00000
  O22 O 0.35636 0.97906 0.24766 1.00000
  O23 O 0.47906 0.85636 0.74766 1.00000
  O24 O 0.52094 0.14364 0.25234 1.00000
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