Li2Fe3CoO8
Alexandria ALEXAlex-ID: agm006223203 · Space group: P1 (#1)
Basic Information
Formula
Li2Fe3CoO8
Alex-ID
agm006223203
Elements
4
Sites
56
Space group
P1 (#1)
Crystal system
triclinic
Volume
545.30
ų
Cell a
8.1925
Å
Cell b
8.2021
Å
Cell c
8.1152
Å
α angle
90.19
°
β angle
90.14
°
γ angle
90.10
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li2Fe3CoO8
Li
8.00 · 14.3%
Fe
12.00 · 21.4%
Co
4.00 · 7.1%
O
32.00 · 57.1%
Energy & Stability
Energy above hull
0.2326
eV/atom
Formation energy
-1.5547
eV/atom
Corrected total energy
-391.0841
eV
Raw total energy
-328.3188
eV
Electronic Structure
Indirect band gap
0.7530
eV
Direct band gap
0.7855
eV
DOS at Fermi level
-0.2279
Total magnetisation
11.9785
μB
Additional Information
Prototype ID
AB2C3D8_2_spg212
Decomposition
Li5Fe4CoO10 LiCoO2 LiO8 Fe2O3
Computed at
2024-11-05 07:23:14
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: agm006223203).
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 agm006223203
data_agm006223203
_cell_length_a 8.19249
_cell_length_b 8.20206
_cell_length_c 8.11517
_cell_angle_alpha 90.19489
_cell_angle_beta 90.14362
_cell_angle_gamma 90.09848
_cell_volume 545.29512
_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 0.00144 0.00359 0.00021 1.00000
Li2 Li 0.24991 0.24748 0.24959 1.00000
Li3 Li 0.25044 0.74884 0.74665 1.00000
Li4 Li 0.49935 0.99975 0.49950 1.00000
Li5 Li 0.49813 0.50002 0.00203 1.00000
Li6 Li 0.75083 0.24971 0.74882 1.00000
Li7 Li 0.74784 0.74986 0.25130 1.00000
Li8 Li 0.00158 0.49674 0.50163 1.00000
Fe1 Fe 0.12775 0.12522 0.62353 1.00000
Fe2 Fe 0.12714 0.37348 0.87797 1.00000
Fe3 Fe 0.12341 0.62556 0.12774 1.00000
Fe4 Fe 0.37710 0.37473 0.62705 1.00000
Fe5 Fe 0.37423 0.62488 0.37508 1.00000
Fe6 Fe 0.37303 0.87640 0.12380 1.00000
Fe7 Fe 0.62528 0.37611 0.37435 1.00000
Fe8 Fe 0.62417 0.12829 0.12339 1.00000
Fe9 Fe 0.62254 0.87341 0.87381 1.00000
Fe10 Fe 0.87878 0.12943 0.37456 1.00000
Fe11 Fe 0.87601 0.87651 0.62220 1.00000
Fe12 Fe 0.87105 0.62185 0.87502 1.00000
Co1 Co 0.12421 0.87657 0.37366 1.00000
Co2 Co 0.37544 0.12423 0.87467 1.00000
Co3 Co 0.62487 0.62048 0.62697 1.00000
Co4 Co 0.87315 0.37502 0.12599 1.00000
O1 O 0.11443 0.10786 0.38433 1.00000
O2 O 0.11588 0.88755 0.60319 1.00000
O3 O 0.10896 0.61317 0.89193 1.00000
O4 O 0.14629 0.13958 0.86605 1.00000
O5 O 0.10641 0.38881 0.11820 1.00000
O6 O 0.14653 0.36538 0.63868 1.00000
O7 O 0.13361 0.63942 0.35897 1.00000
O8 O 0.13450 0.86119 0.13991 1.00000
O9 O 0.36773 0.13798 0.64212 1.00000
O10 O 0.36599 0.35692 0.86429 1.00000
O11 O 0.35713 0.63823 0.13486 1.00000
O12 O 0.39078 0.60958 0.61384 1.00000
O13 O 0.35466 0.86142 0.36440 1.00000
O14 O 0.39113 0.38613 0.38791 1.00000
O15 O 0.38605 0.11440 0.10684 1.00000
O16 O 0.38783 0.89185 0.88274 1.00000
O17 O 0.60959 0.38640 0.61258 1.00000
O18 O 0.61465 0.60540 0.39000 1.00000
O19 O 0.61194 0.88808 0.10747 1.00000
O20 O 0.64098 0.36799 0.13985 1.00000
O21 O 0.60762 0.10829 0.88279 1.00000
O22 O 0.63648 0.14790 0.36399 1.00000
O23 O 0.63593 0.85606 0.63923 1.00000
O24 O 0.63707 0.63723 0.86538 1.00000
O25 O 0.85884 0.36856 0.35717 1.00000
O26 O 0.86244 0.14677 0.13211 1.00000
O27 O 0.85859 0.85749 0.86643 1.00000
O28 O 0.89443 0.89040 0.38193 1.00000
O29 O 0.85974 0.62286 0.64584 1.00000
O30 O 0.89283 0.12339 0.61158 1.00000
O31 O 0.88859 0.38667 0.89326 1.00000
O32 O 0.88469 0.60900 0.11271 1.00000
