K5FeO4
Alexandria ALEXAlex-ID: agm005285290 · Space group: Pbca (#61)
Basic Information
Formula
K5FeO4
Alex-ID
agm005285290
Elements
3
Sites
80
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
1,608.28
ų
Cell a
6.7835
Å
Cell b
11.5270
Å
Cell c
20.5679
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K5FeO4
K
40.00 · 50.0%
Fe
8.00 · 10.0%
O
32.00 · 40.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.6113
eV/atom
Corrected total energy
-399.3545
eV
Raw total energy
-355.0172
eV
Electronic Structure
Indirect band gap
1.9776
eV
Direct band gap
1.9776
eV
DOS at Fermi level
0.0000
Total magnetisation
39.9700
μB
Additional Information
Prototype ID
AB4C5_0_spg61
Decomposition
K5FeO4
Computed at
2023-02-24 11:07:48.310277
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: agm005285290).
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 agm005285290
data_agm005285290
_cell_length_a 6.78351
_cell_length_b 11.52702
_cell_length_c 20.56793
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1608.28222
_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 0.07603 0.35236 0.99908 1.00000
K2 K 0.41603 0.06365 0.43421 1.00000
K3 K 0.58397 0.43635 0.93421 1.00000
K4 K 0.08397 0.56365 0.56579 1.00000
K5 K 0.08397 0.06365 0.93421 1.00000
K6 K 0.58397 0.93635 0.56579 1.00000
K7 K 0.41603 0.56365 0.06579 1.00000
K8 K 0.91603 0.43635 0.43421 1.00000
K9 K 0.92546 0.70302 0.36531 1.00000
K10 K 0.42546 0.29698 0.13469 1.00000
K11 K 0.57454 0.20302 0.63469 1.00000
K12 K 0.07454 0.79698 0.86531 1.00000
K13 K 0.07454 0.29698 0.63469 1.00000
K14 K 0.57454 0.70302 0.86531 1.00000
K15 K 0.42546 0.79698 0.36531 1.00000
K16 K 0.92546 0.20302 0.13469 1.00000
K17 K 0.60997 0.08400 0.24797 1.00000
K18 K 0.10997 0.91600 0.25203 1.00000
K19 K 0.89003 0.58400 0.75203 1.00000
K20 K 0.39003 0.41600 0.74797 1.00000
K21 K 0.39003 0.91600 0.75203 1.00000
K22 K 0.89003 0.08400 0.74797 1.00000
K23 K 0.10997 0.41600 0.24797 1.00000
K24 K 0.60997 0.58400 0.25203 1.00000
K25 K 0.60543 0.82811 0.17464 1.00000
K26 K 0.42397 0.85236 0.00092 1.00000
K27 K 0.57603 0.64764 0.50092 1.00000
K28 K 0.91603 0.93635 0.06579 1.00000
K29 K 0.07603 0.85236 0.50092 1.00000
K30 K 0.57603 0.14764 0.99908 1.00000
K31 K 0.42397 0.35236 0.49908 1.00000
K32 K 0.92397 0.64764 0.00092 1.00000
K33 K 0.60543 0.32811 0.32536 1.00000
K34 K 0.10543 0.67189 0.17464 1.00000
K35 K 0.89457 0.82811 0.67464 1.00000
K36 K 0.39457 0.17189 0.82536 1.00000
K37 K 0.39457 0.67189 0.67464 1.00000
K38 K 0.89457 0.32811 0.82536 1.00000
K39 K 0.10543 0.17189 0.32536 1.00000
K40 K 0.92397 0.14764 0.49908 1.00000
Fe1 Fe 0.82169 0.46437 0.12453 1.00000
Fe2 Fe 0.32169 0.53563 0.37547 1.00000
Fe3 Fe 0.67831 0.96437 0.87547 1.00000
Fe4 Fe 0.17831 0.03563 0.62453 1.00000
Fe5 Fe 0.17831 0.53563 0.87547 1.00000
Fe6 Fe 0.67831 0.46437 0.62453 1.00000
Fe7 Fe 0.32169 0.03563 0.12453 1.00000
Fe8 Fe 0.82169 0.96437 0.37547 1.00000
O1 O 0.74526 0.12672 0.37199 1.00000
O2 O 0.24526 0.87328 0.12801 1.00000
O3 O 0.75474 0.62672 0.62801 1.00000
O4 O 0.25474 0.37328 0.87199 1.00000
O5 O 0.25474 0.87328 0.62801 1.00000
O6 O 0.75474 0.12672 0.87199 1.00000
O7 O 0.24526 0.37328 0.37199 1.00000
O8 O 0.74526 0.62672 0.12801 1.00000
O9 O 0.73995 0.38472 0.20364 1.00000
O10 O 0.23995 0.61528 0.29636 1.00000
O11 O 0.76005 0.88472 0.79636 1.00000
O12 O 0.26005 0.11528 0.70364 1.00000
O13 O 0.26005 0.61528 0.79636 1.00000
O14 O 0.76005 0.38472 0.70364 1.00000
O15 O 0.23995 0.11528 0.20364 1.00000
O16 O 0.73995 0.88472 0.29636 1.00000
O17 O 0.70427 0.38503 0.05155 1.00000
O18 O 0.20427 0.61497 0.44845 1.00000
O19 O 0.79573 0.88503 0.94845 1.00000
O20 O 0.29573 0.11497 0.55155 1.00000
O21 O 0.29573 0.61497 0.94845 1.00000
O22 O 0.79573 0.38503 0.55155 1.00000
O23 O 0.20427 0.11497 0.05155 1.00000
O24 O 0.70427 0.88503 0.44845 1.00000
O25 O 0.60515 0.04407 0.11754 1.00000
O26 O 0.10515 0.95593 0.38246 1.00000
O27 O 0.89485 0.54407 0.88246 1.00000
O28 O 0.39485 0.45593 0.61754 1.00000
O29 O 0.39485 0.95593 0.88246 1.00000
O30 O 0.89485 0.04407 0.61754 1.00000
O31 O 0.10515 0.45593 0.11754 1.00000
O32 O 0.60515 0.54407 0.38246 1.00000
