Li24Ti5Cr7O36
Alexandria ALEXAlex-ID: agm005223161 · Space group: P1 (#1)
Basic Information
Formula
Li24Ti5Cr7O36
Alex-ID
agm005223161
Elements
4
Sites
72
Space group
P1 (#1)
Crystal system
triclinic
Volume
643.24
ų
Cell a
5.0553
Å
Cell b
9.7891
Å
Cell c
13.4208
Å
α angle
97.35
°
β angle
100.83
°
γ angle
94.61
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li24Ti5Cr7O36
Li
24.00 · 33.3%
Ti
5.00 · 6.9%
Cr
7.00 · 9.7%
O
36.00 · 50.0%
Energy & Stability
Energy above hull
0.0152
eV/atom
Formation energy
-2.5396
eV/atom
Corrected total energy
-514.1131
eV
Raw total energy
-474.7397
eV
Electronic Structure
Indirect band gap
1.2245
eV
Direct band gap
1.2486
eV
DOS at Fermi level
-0.0113
Total magnetisation
13.9940
μB
Additional Information
Prototype ID
A5B7C24D36_3_spg1
Decomposition
Li2TiO3 Li3CrO4 LiCrO2
Computed at
2024-10-18 10:10:57
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: agm005223161).
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 agm005223161
data_agm005223161
_cell_length_a 5.05530
_cell_length_b 9.78906
_cell_length_c 13.42081
_cell_angle_alpha 97.34641
_cell_angle_beta 100.83143
_cell_angle_gamma 94.60643
_cell_volume 643.24135
_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 0.17277 0.99878 0.83336 1.00000
Li2 Li 0.05128 0.99859 0.61377 1.00000
Li3 Li 0.99896 0.75053 0.24985 1.00000
Li4 Li 0.33090 0.75010 0.91637 1.00000
Li5 Li 0.05550 0.50234 0.11497 1.00000
Li6 Li 0.36877 0.49708 0.77750 1.00000
Li7 Li 0.16605 0.49571 0.33567 1.00000
Li8 Li 0.51824 0.50215 0.99773 1.00000
Li9 Li 0.28859 0.49866 0.55552 1.00000
Li10 Li 0.32686 0.24759 0.41699 1.00000
Li11 Li 0.49861 0.99877 0.50001 1.00000
Li12 Li 0.28599 0.00359 0.05392 1.00000
Li13 Li 0.61456 0.99753 0.71786 1.00000
Li14 Li 0.37987 0.00019 0.28023 1.00000
Li15 Li 0.71401 0.00265 0.94628 1.00000
Li16 Li 0.66109 0.74897 0.58216 1.00000
Li17 Li 0.70302 0.49884 0.44411 1.00000
Li18 Li 0.83202 0.50136 0.66616 1.00000
Li19 Li 0.61691 0.49956 0.21950 1.00000
Li20 Li 0.95133 0.50035 0.88598 1.00000
Li21 Li 0.66970 0.25231 0.08245 1.00000
Li22 Li 0.83624 0.00179 0.16739 1.00000
Li23 Li 1.00000 0.24816 0.74988 1.00000
Li24 Li 0.94998 0.99739 0.38577 1.00000
Ti1 Ti 0.12463 0.26011 0.97411 1.00000
Ti2 Ti 0.11277 0.74950 0.47271 1.00000
Ti3 Ti 0.77178 0.74567 0.80835 1.00000
Ti4 Ti 0.77174 0.24668 0.30566 1.00000
Ti5 Ti 0.88620 0.24669 0.52756 1.00000
Cr1 Cr 0.21478 0.74978 0.69400 1.00000
Cr2 Cr 0.21619 0.25028 0.19331 1.00000
Cr3 Cr 0.43762 0.24814 0.64072 1.00000
Cr4 Cr 0.56830 0.24939 0.85941 1.00000
Cr5 Cr 0.44972 0.75375 0.13528 1.00000
Cr6 Cr 0.55217 0.74752 0.35749 1.00000
Cr7 Cr 0.89790 0.75400 0.03202 1.00000
O1 O 0.99896 0.86381 0.93108 1.00000
O2 O 0.06665 0.63267 0.78704 1.00000
O3 O 0.99307 0.36369 0.42934 1.00000
O4 O 0.14971 0.36191 0.64506 1.00000
O5 O 0.26764 0.36537 0.88002 1.00000
O6 O 0.33464 0.86279 0.59387 1.00000
O7 O 0.06659 0.13370 0.28583 1.00000
O8 O 0.18426 0.13457 0.52223 1.00000
O9 O 0.40792 0.13664 0.94993 1.00000
O10 O 0.13738 0.86463 0.14145 1.00000
O11 O 0.26836 0.86329 0.38003 1.00000
O12 O 0.47035 0.86191 0.80906 1.00000
O13 O 0.33190 0.13768 0.73447 1.00000
O14 O 0.20363 0.64049 0.02779 1.00000
O15 O 0.39899 0.63082 0.45100 1.00000
O16 O 0.51848 0.63755 0.69044 1.00000
O17 O 0.33817 0.64192 0.23779 1.00000
O18 O 0.66887 0.63851 0.90812 1.00000
O19 O 0.34297 0.36698 0.09569 1.00000
O20 O 0.66894 0.36144 0.76611 1.00000
O21 O 0.46995 0.36158 0.30893 1.00000
O22 O 0.59160 0.36301 0.55084 1.00000
O23 O 0.81741 0.36577 0.97768 1.00000
O24 O 0.66718 0.86199 0.25919 1.00000
O25 O 0.51834 0.13871 0.18818 1.00000
O26 O 0.73382 0.13519 0.62016 1.00000
O27 O 0.85170 0.13703 0.85648 1.00000
O28 O 0.59340 0.86772 0.05079 1.00000
O29 O 0.80402 0.85964 0.47414 1.00000
O30 O 0.93682 0.86411 0.71481 1.00000
O31 O 0.66176 0.13396 0.40388 1.00000
O32 O 0.74840 0.63851 0.11616 1.00000
O33 O 0.85062 0.63618 0.35492 1.00000
O34 O 0.00084 0.63664 0.57517 1.00000
O35 O 0.93702 0.36537 0.21406 1.00000
O36 O 0.00458 0.13977 0.07424 1.00000
