Li24Ti11FeO36
Alexandria ALEXAlex-ID: agm019339019 · Space group: C2 (#5)
Basic Information
Formula
Li24Ti11FeO36
Alex-ID
agm019339019
Elements
4
Sites
72
Space group
C2 (#5)
Crystal system
monoclinic
Volume
651.69
ų
Cell a
8.8299
Å
Cell b
8.8299
Å
Cell c
9.8011
Å
α angle
81.76
°
β angle
98.24
°
γ angle
120.15
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li24Ti11FeO36
Li
24.00 · 33.3%
Ti
11.00 · 15.3%
Fe
1.00 · 1.4%
O
36.00 · 50.0%
Energy & Stability
Energy above hull
0.0191
eV/atom
Formation energy
-2.8780
eV/atom
Corrected total energy
-526.9502
eV
Raw total energy
-498.9348
eV
Electronic Structure
Indirect band gap
2.4741
eV
Direct band gap
2.4741
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0139
μB
Additional Information
Prototype ID
AB11C24D36_0_spg5
Decomposition
Li2TiO3 LiFeO2 Li4TiO4 LiO8
Computed at
2024-12-11 11:56:30.593297
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: agm019339019).
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 agm019339019
data_agm019339019
_cell_length_a 8.82993
_cell_length_b 8.82993
_cell_length_c 9.80105
_cell_angle_alpha 81.75853
_cell_angle_beta 98.24147
_cell_angle_gamma 120.14829
_cell_volume 651.69370
_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 0.17355 0.00678 0.24814 1.00000
Li2 Li 0.25018 0.25018 0.00000 1.00000
Li3 Li 0.33700 0.17131 0.74734 1.00000
Li4 Li 0.41614 0.08503 0.49891 1.00000
Li5 Li 0.49157 0.32685 0.25226 1.00000
Li6 Li 0.49799 0.99711 0.25080 1.00000
Li7 Li 0.66327 0.15415 0.75476 1.00000
Li8 Li 0.66790 0.50808 0.74575 1.00000
Li9 Li 0.74897 0.74897 0.50000 1.00000
Li10 Li 0.83950 0.33963 0.25049 1.00000
Li11 Li 0.83705 0.67057 0.24740 1.00000
Li12 Li 0.91593 0.58361 0.99788 1.00000
Li13 Li 0.99281 0.82652 0.74901 1.00000
Li14 Li 0.99711 0.49799 0.74920 1.00000
Li15 Li 0.00678 0.17355 0.75186 1.00000
Li16 Li 0.08503 0.41614 0.50109 1.00000
Li17 Li 0.15415 0.66327 0.24524 1.00000
Li18 Li 0.17131 0.33700 0.25266 1.00000
Li19 Li 0.32685 0.49157 0.74774 1.00000
Li20 Li 0.33963 0.83950 0.74951 1.00000
Li21 Li 0.50808 0.66790 0.25425 1.00000
Li22 Li 0.58361 0.91593 0.00212 1.00000
Li23 Li 0.67057 0.83705 0.75260 1.00000
Li24 Li 0.82652 0.99281 0.25099 1.00000
Ti1 Ti 0.08465 0.08465 0.50000 1.00000
Ti2 Ti 0.58077 0.58077 0.00000 1.00000
Ti3 Ti 0.58602 0.25156 0.00057 1.00000
Ti4 Ti 0.74681 0.41924 0.49710 1.00000
Ti5 Ti 0.75192 0.08671 0.49960 1.00000
Ti6 Ti 0.91648 0.91648 0.00000 1.00000
Ti7 Ti 0.91783 0.24978 0.00184 1.00000
Ti8 Ti 0.08671 0.75192 0.50040 1.00000
Ti9 Ti 0.24978 0.91783 0.99816 1.00000
Ti10 Ti 0.25156 0.58602 0.99943 1.00000
Ti11 Ti 0.41924 0.74681 0.50290 1.00000
Fe1 Fe 0.41533 0.41533 0.50000 1.00000
O1 O 0.11911 0.02521 0.88637 1.00000
O2 O 0.28872 0.21783 0.38638 1.00000
O3 O 0.38104 0.11775 0.11538 1.00000
O4 O 0.45208 0.04840 0.88379 1.00000
O5 O 0.47529 0.38090 0.88699 1.00000
O6 O 0.53881 0.31096 0.60860 1.00000
O7 O 0.69152 0.45247 0.11339 1.00000
O8 O 0.61558 0.52478 0.38829 1.00000
O9 O 0.71421 0.14170 0.11385 1.00000
O10 O 0.64040 0.21303 0.38688 1.00000
O11 O 0.78485 0.71525 0.88394 1.00000
O12 O 0.78531 0.35703 0.88692 1.00000
O13 O 0.80811 0.04706 0.88720 1.00000
O14 O 0.85308 0.28492 0.61419 1.00000
O15 O 0.88109 0.61841 0.61495 1.00000
O16 O 0.02521 0.11911 0.11363 1.00000
O17 O 0.94799 0.54774 0.38281 1.00000
O18 O 0.95179 0.19220 0.38692 1.00000
O19 O 0.04706 0.80811 0.11280 1.00000
O20 O 0.04840 0.45208 0.11621 1.00000
O21 O 0.97831 0.88372 0.38586 1.00000
O22 O 0.11775 0.38104 0.88462 1.00000
O23 O 0.14170 0.71421 0.88615 1.00000
O24 O 0.19220 0.95179 0.61308 1.00000
O25 O 0.21303 0.64040 0.61312 1.00000
O26 O 0.21783 0.28872 0.61362 1.00000
O27 O 0.35703 0.78531 0.11308 1.00000
O28 O 0.28492 0.85308 0.38581 1.00000
O29 O 0.38090 0.47529 0.11301 1.00000
O30 O 0.31096 0.53881 0.39140 1.00000
O31 O 0.45247 0.69152 0.88661 1.00000
O32 O 0.52478 0.61558 0.61171 1.00000
O33 O 0.54774 0.94799 0.61719 1.00000
O34 O 0.61841 0.88109 0.38505 1.00000
O35 O 0.71525 0.78485 0.11606 1.00000
O36 O 0.88372 0.97831 0.61415 1.00000
