Li14Fe4O13
Alexandria ALEXAlex-ID: agm006229355 · Space group: P2_1/c (#14)
Basic Information
Formula
Li14Fe4O13
Alex-ID
agm006229355
Elements
3
Sites
62
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
663.92
ų
Cell a
26.9934
Å
Cell b
5.4370
Å
Cell c
5.3063
Å
α angle
58.49
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li14Fe4O13
Li
28.00 · 45.2%
Fe
8.00 · 12.9%
O
26.00 · 41.9%
Energy & Stability
Energy above hull
0.0940
eV/atom
Formation energy
-1.9875
eV/atom
Corrected total energy
-373.4291
eV
Raw total energy
-333.3055
eV
Electronic Structure
Indirect band gap
2.1900
eV
Direct band gap
2.1900
eV
DOS at Fermi level
0.0000
Total magnetisation
39.9999
μB
Additional Information
Prototype ID
A4B13C14_0_spg14
Decomposition
LiFeO2 Li5FeO4
Computed at
2023-10-30 22:37:21
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: agm006229355).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006229355
data_agm006229355
_cell_length_a 26.99344
_cell_length_b 5.43697
_cell_length_c 5.30632
_cell_angle_alpha 58.48761
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 663.92186
_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
Li1 Li 0.32673 0.26164 0.74744 1.00000
Li2 Li 0.55058 0.18745 0.78819 1.00000
Li3 Li 0.17327 0.76164 0.74744 1.00000
Li4 Li 0.94942 0.68745 0.78819 1.00000
Li5 Li 0.40267 0.62724 0.92308 1.00000
Li6 Li 0.72884 0.67953 0.76344 1.00000
Li7 Li 0.51235 0.75788 0.70986 1.00000
Li8 Li 0.28651 0.83284 0.58160 1.00000
Li9 Li 0.62298 0.87267 0.61390 1.00000
Li10 Li 0.09733 0.12724 0.92308 1.00000
Li11 Li 0.12298 0.62733 0.38610 1.00000
Li12 Li 0.77116 0.17953 0.76344 1.00000
Li13 Li 0.98765 0.25788 0.70986 1.00000
Li14 Li 0.21349 0.33284 0.58160 1.00000
Li15 Li 0.78651 0.66716 0.41840 1.00000
Li16 Li 0.01235 0.74212 0.29014 1.00000
Li17 Li 0.22884 0.82047 0.23656 1.00000
Li18 Li 0.87702 0.37267 0.61390 1.00000
Li19 Li 0.90267 0.87276 0.07692 1.00000
Li20 Li 0.37702 0.12733 0.38610 1.00000
Li21 Li 0.71349 0.16716 0.41840 1.00000
Li22 Li 0.48765 0.24212 0.29014 1.00000
Li23 Li 0.27116 0.32047 0.23656 1.00000
Li24 Li 0.59733 0.37276 0.07692 1.00000
Li25 Li 0.05058 0.31255 0.21181 1.00000
Li26 Li 0.82673 0.23836 0.25256 1.00000
Li27 Li 0.44942 0.81255 0.21181 1.00000
Li28 Li 0.67327 0.73836 0.25256 1.00000
Fe1 Fe 0.66614 0.24500 0.79668 1.00000
Fe2 Fe 0.05939 0.78360 0.70853 1.00000
Fe3 Fe 0.83386 0.74500 0.79668 1.00000
Fe4 Fe 0.55939 0.71640 0.29147 1.00000
Fe5 Fe 0.44061 0.28360 0.70853 1.00000
Fe6 Fe 0.16614 0.25500 0.20332 1.00000
Fe7 Fe 0.94061 0.21640 0.29147 1.00000
Fe8 Fe 0.33386 0.75500 0.20332 1.00000
O1 O 0.43084 0.23070 0.07932 1.00000
O2 O 0.66052 0.14305 0.19164 1.00000
O3 O 0.06916 0.73070 0.07932 1.00000
O4 O 0.28005 0.52480 0.44957 1.00000
O5 O 0.04577 0.42103 0.76594 1.00000
O6 O 0.81896 0.39192 0.82944 1.00000
O7 O 0.83948 0.64305 0.19164 1.00000
O8 O 0.39132 0.51330 0.41008 1.00000
O9 O 0.21995 0.02480 0.44957 1.00000
O10 O 0.45423 0.92103 0.76594 1.00000
O11 O 0.68104 0.89192 0.82944 1.00000
O12 O 0.89132 0.98670 0.58992 1.00000
O13 O 0.00000 0.00000 0.50000 1.00000
O14 O 0.10868 0.01330 0.41008 1.00000
O15 O 0.31896 0.10808 0.17056 1.00000
O16 O 0.54577 0.07897 0.23406 1.00000
O17 O 0.78005 0.97520 0.55043 1.00000
O18 O 0.60868 0.48670 0.58992 1.00000
O19 O 0.50000 0.50000 0.50000 1.00000
O20 O 0.16052 0.35695 0.80836 1.00000
O21 O 0.18104 0.60808 0.17056 1.00000
O22 O 0.95423 0.57897 0.23406 1.00000
O23 O 0.71995 0.47520 0.55043 1.00000
O24 O 0.93084 0.26930 0.92068 1.00000
O25 O 0.33948 0.85695 0.80836 1.00000
O26 O 0.56916 0.76930 0.92068 1.00000
