Li4TiV4Cr4O18
Alexandria ALEXAlex-ID: agm006227675 · Space group: Pmc2_1 (#26)
Basic Information
Formula
Li4TiV4Cr4O18
Alex-ID
agm006227675
Elements
5
Sites
62
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
660.23
ų
Cell a
2.9727
Å
Cell b
9.0629
Å
Cell c
24.5060
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li4TiV4Cr4O18
Li
8.00 · 12.9%
Ti
2.00 · 3.2%
V
8.00 · 12.9%
Cr
8.00 · 12.9%
O
36.00 · 58.1%
Energy & Stability
Energy above hull
0.0810
eV/atom
Formation energy
-2.4673
eV/atom
Corrected total energy
-512.5072
eV
Raw total energy
-457.6648
eV
Electronic Structure
Indirect band gap
1.1337
eV
Direct band gap
1.3794
eV
DOS at Fermi level
-0.0183
Total magnetisation
32.0000
μB
Additional Information
Prototype ID
AB4C4D4E18_3_spg26
Decomposition
LiVCrO4 TiO2
Computed at
2024-11-03 20:39:54
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: agm006227675).
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 agm006227675
data_agm006227675
_cell_length_a 2.97271
_cell_length_b 9.06288
_cell_length_c 24.50605
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 660.22567
_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 0.00000 0.93779 0.99353 1.00000
Li2 Li 0.00000 0.92407 0.19028 1.00000
Li3 Li 0.00000 0.07593 0.69028 1.00000
Li4 Li 0.00000 0.06221 0.49353 1.00000
Li5 Li 0.00000 0.43311 0.50843 1.00000
Li6 Li 0.00000 0.44169 0.31499 1.00000
Li7 Li 0.00000 0.55831 0.81499 1.00000
Li8 Li 0.00000 0.56689 0.00843 1.00000
Ti1 Ti 0.00000 0.23096 0.39858 1.00000
Ti2 Ti 0.00000 0.76904 0.89858 1.00000
V1 V 0.00000 0.74841 0.50386 1.00000
V2 V 0.00000 0.72964 0.10059 1.00000
V3 V 0.50000 0.91436 0.80325 1.00000
V4 V 0.50000 0.08564 0.30325 1.00000
V5 V 0.00000 0.27036 0.60059 1.00000
V6 V 0.00000 0.25159 0.00386 1.00000
V7 V 0.50000 0.42268 0.69254 1.00000
V8 V 0.50000 0.57732 0.19254 1.00000
Cr1 Cr 0.00000 0.74500 0.30870 1.00000
Cr2 Cr 0.50000 0.92078 0.58671 1.00000
Cr3 Cr 0.50000 0.07922 0.08671 1.00000
Cr4 Cr 0.00000 0.25500 0.80870 1.00000
Cr5 Cr 0.00000 0.23329 0.18381 1.00000
Cr6 Cr 0.50000 0.41057 0.91719 1.00000
Cr7 Cr 0.50000 0.58943 0.41719 1.00000
Cr8 Cr 0.00000 0.76671 0.68381 1.00000
O1 O 0.00000 0.73659 0.42697 1.00000
O2 O 0.00000 0.76964 0.58404 1.00000
O3 O 0.50000 0.82328 0.94348 1.00000
O4 O 0.50000 0.77387 0.15904 1.00000
O5 O 0.50000 0.90736 0.66668 1.00000
O6 O 0.00000 0.85322 0.75720 1.00000
O7 O 0.50000 0.89734 0.50476 1.00000
O8 O 0.50000 0.88213 0.28506 1.00000
O9 O 0.00000 0.95115 0.85563 1.00000
O10 O 0.00000 0.93287 0.08153 1.00000
O11 O 0.00000 0.06713 0.58153 1.00000
O12 O 0.00000 0.04885 0.35563 1.00000
O13 O 0.50000 0.11787 0.78506 1.00000
O14 O 0.50000 0.10266 0.00476 1.00000
O15 O 0.00000 0.14678 0.25720 1.00000
O16 O 0.50000 0.09264 0.16668 1.00000
O17 O 0.50000 0.22613 0.65904 1.00000
O18 O 0.50000 0.17672 0.44348 1.00000
O19 O 0.00000 0.23036 0.08404 1.00000
O20 O 0.00000 0.26341 0.92697 1.00000
O21 O 0.50000 0.31995 0.55378 1.00000
O22 O 0.50000 0.28138 0.34091 1.00000
O23 O 0.50000 0.38330 0.83635 1.00000
O24 O 0.00000 0.37285 0.74190 1.00000
O25 O 0.50000 0.39903 0.00102 1.00000
O26 O 0.50000 0.37412 0.20256 1.00000
O27 O 0.00000 0.45042 0.63892 1.00000
O28 O 0.00000 0.44015 0.41771 1.00000
O29 O 0.00000 0.55985 0.91771 1.00000
O30 O 0.00000 0.54958 0.13892 1.00000
O31 O 0.50000 0.62588 0.70256 1.00000
O32 O 0.50000 0.60097 0.50102 1.00000
O33 O 0.00000 0.62715 0.24190 1.00000
O34 O 0.50000 0.61670 0.33635 1.00000
O35 O 0.50000 0.71862 0.84091 1.00000
O36 O 0.50000 0.68005 0.05378 1.00000
