K2Fe(SeO4)2
Alexandria ALEXAlex-ID: agm019813832 · Space group: P2_1/c (#14)
Basic Information
Formula
K2Fe(SeO4)2
Alex-ID
agm019813832
Elements
4
Sites
52
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
897.10
ų
Cell a
5.6823
Å
Cell b
9.2949
Å
Cell c
17.7058
Å
α angle
90.00
°
β angle
106.41
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2Fe(SeO4)2
K
8.00 · 15.4%
Fe
4.00 · 7.7%
Se
8.00 · 15.4%
O
32.00 · 61.5%
Energy & Stability
Energy above hull
0.0129
eV/atom
Formation energy
-1.6434
eV/atom
Corrected total energy
-314.7109
eV
Raw total energy
-281.3056
eV
Electronic Structure
Indirect band gap
2.3152
eV
Direct band gap
2.3826
eV
DOS at Fermi level
0.0000
Total magnetisation
16.0000
μB
Additional Information
Prototype ID
AB2C2D8_8_spg14
Decomposition
Fe2Se2O7 K2SeO4 KFe(SeO4)2 Fe2O3
Computed at
2025-02-22 03:21:57
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: agm019813832).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm019813832
data_agm019813832
_cell_length_a 5.68235
_cell_length_b 9.29494
_cell_length_c 17.70581
_cell_angle_alpha 90.00000
_cell_angle_beta 106.40542
_cell_angle_gamma 90.00000
_cell_volume 897.09570
_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 0.48768 0.65756 0.22381 1.00000
K2 K 0.71469 0.67331 0.97708 1.00000
K3 K 0.51232 0.15756 0.27619 1.00000
K4 K 0.71469 0.82669 0.47708 1.00000
K5 K 0.51232 0.34244 0.77619 1.00000
K6 K 0.28531 0.32669 0.02292 1.00000
K7 K 0.28531 0.17331 0.52292 1.00000
K8 K 0.48768 0.84244 0.72381 1.00000
Fe1 Fe 0.88463 0.46181 0.63276 1.00000
Fe2 Fe 0.11537 0.53819 0.36724 1.00000
Fe3 Fe 0.88463 0.03819 0.13276 1.00000
Fe4 Fe 0.11537 0.96181 0.86724 1.00000
Se1 Se 0.90309 0.10410 0.67616 1.00000
Se2 Se 0.31183 0.60112 0.56911 1.00000
Se3 Se 0.90309 0.39590 0.17616 1.00000
Se4 Se 0.31183 0.89888 0.06911 1.00000
Se5 Se 0.68817 0.39888 0.43089 1.00000
Se6 Se 0.68817 0.10112 0.93089 1.00000
Se7 Se 0.09691 0.60410 0.82384 1.00000
Se8 Se 0.09691 0.89590 0.32384 1.00000
O1 O 0.33577 0.87773 0.97757 1.00000
O2 O 0.85364 0.26735 0.40822 1.00000
O3 O 0.87919 0.47543 0.25972 1.00000
O4 O 0.19019 0.10711 0.67055 1.00000
O5 O 0.81989 0.55768 0.41921 1.00000
O6 O 0.28880 0.98032 0.39923 1.00000
O7 O 0.71120 0.48032 0.10077 1.00000
O8 O 0.85364 0.23265 0.90822 1.00000
O9 O 0.39976 0.10779 0.86892 1.00000
O10 O 0.14636 0.73265 0.59178 1.00000
O11 O 0.39976 0.39221 0.36892 1.00000
O12 O 0.12081 0.52457 0.74028 1.00000
O13 O 0.87919 0.02457 0.75972 1.00000
O14 O 0.81989 0.94232 0.91921 1.00000
O15 O 0.60024 0.89221 0.13108 1.00000
O16 O 0.60024 0.60779 0.63108 1.00000
O17 O 0.19873 0.72557 0.31816 1.00000
O18 O 0.71120 0.01968 0.60077 1.00000
O19 O 0.80127 0.22557 0.18184 1.00000
O20 O 0.80981 0.89289 0.32945 1.00000
O21 O 0.19019 0.39289 0.17055 1.00000
O22 O 0.14636 0.76735 0.09178 1.00000
O23 O 0.12081 0.97543 0.24028 1.00000
O24 O 0.18011 0.05768 0.08079 1.00000
O25 O 0.66423 0.37773 0.52243 1.00000
O26 O 0.28880 0.51968 0.89923 1.00000
O27 O 0.80981 0.60711 0.82945 1.00000
O28 O 0.33577 0.62227 0.47757 1.00000
O29 O 0.80127 0.27443 0.68184 1.00000
O30 O 0.66423 0.12227 0.02243 1.00000
O31 O 0.19873 0.77443 0.81816 1.00000
O32 O 0.18011 0.44232 0.58079 1.00000
