Li2V3CrO8
Alexandria ALEXAlex-ID: agm005285077 · Space group: P2_1 (#4)
Basic Information
Formula
Li2V3CrO8
Alex-ID
agm005285077
Elements
4
Sites
56
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
601.83
ų
Cell a
8.4905
Å
Cell b
8.3251
Å
Cell c
8.5145
Å
α angle
89.61
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li2V3CrO8
Li
8.00 · 14.3%
V
12.00 · 21.4%
Cr
4.00 · 7.1%
O
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0051
eV/atom
Formation energy
-2.4683
eV/atom
Corrected total energy
-460.1137
eV
Raw total energy
-409.4045
eV
Electronic Structure
Indirect band gap
1.0776
eV
Direct band gap
1.0929
eV
DOS at Fermi level
-0.0325
Total magnetisation
28.0000
μB
Additional Information
Prototype ID
AB2C3D8_2_spg212
Decomposition
Li3VO4 LiVCrO4 VCrO3 V3O5
Computed at
2022-12-17 11:20:27.879933
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: agm005285077).
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 agm005285077
data_agm005285077
_cell_length_a 8.49053
_cell_length_b 8.32510
_cell_length_c 8.51453
_cell_angle_alpha 89.60972
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 601.83100
_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 0.99898 0.25159 0.49907 1.00000
Li2 Li 0.24863 0.49946 0.24931 1.00000
Li3 Li 0.75561 0.99828 0.25107 1.00000
Li4 Li 0.99789 0.75147 0.00250 1.00000
Li5 Li 0.49789 0.24853 0.99750 1.00000
Li6 Li 0.25561 0.00172 0.74893 1.00000
Li7 Li 0.74863 0.50054 0.75069 1.00000
Li8 Li 0.49898 0.74841 0.50093 1.00000
V1 V 0.12645 0.87866 0.37636 1.00000
V2 V 0.38025 0.11937 0.37490 1.00000
V3 V 0.62258 0.37625 0.37712 1.00000
V4 V 0.37239 0.87290 0.12515 1.00000
V5 V 0.62835 0.62589 0.12487 1.00000
V6 V 0.87184 0.37546 0.12305 1.00000
V7 V 0.37184 0.62454 0.87695 1.00000
V8 V 0.12835 0.37411 0.87513 1.00000
V9 V 0.87239 0.12710 0.87485 1.00000
V10 V 0.12258 0.62375 0.62288 1.00000
V11 V 0.88025 0.88063 0.62510 1.00000
V12 V 0.62645 0.12134 0.62364 1.00000
Cr1 Cr 0.87564 0.62494 0.37571 1.00000
Cr2 Cr 0.12445 0.12317 0.12191 1.00000
Cr3 Cr 0.62445 0.87683 0.87809 1.00000
Cr4 Cr 0.37564 0.37506 0.62429 1.00000
O1 O 0.11472 0.64140 0.38849 1.00000
O2 O 0.89268 0.86516 0.39000 1.00000
O3 O 0.61947 0.13559 0.38972 1.00000
O4 O 0.13512 0.10541 0.36127 1.00000
O5 O 0.39800 0.36810 0.38482 1.00000
O6 O 0.35995 0.87608 0.35944 1.00000
O7 O 0.63819 0.61474 0.36216 1.00000
O8 O 0.84974 0.38184 0.36306 1.00000
O9 O 0.13993 0.88013 0.14003 1.00000
O10 O 0.36630 0.10168 0.13357 1.00000
O11 O 0.62449 0.39585 0.13904 1.00000
O12 O 0.61184 0.85739 0.11620 1.00000
O13 O 0.85830 0.61661 0.13899 1.00000
O14 O 0.38631 0.64212 0.11524 1.00000
O15 O 0.11358 0.36518 0.10724 1.00000
O16 O 0.88902 0.13565 0.10842 1.00000
O17 O 0.38902 0.86435 0.89158 1.00000
O18 O 0.61358 0.63482 0.89276 1.00000
O19 O 0.88631 0.35788 0.88476 1.00000
O20 O 0.35830 0.38339 0.86101 1.00000
O21 O 0.11184 0.14261 0.88380 1.00000
O22 O 0.12449 0.60415 0.86096 1.00000
O23 O 0.86630 0.89832 0.86643 1.00000
O24 O 0.63993 0.11987 0.85997 1.00000
O25 O 0.34974 0.61816 0.63694 1.00000
O26 O 0.13819 0.38526 0.63784 1.00000
O27 O 0.85995 0.12392 0.64056 1.00000
O28 O 0.89800 0.63190 0.61518 1.00000
O29 O 0.63512 0.89459 0.63873 1.00000
O30 O 0.11947 0.86441 0.61028 1.00000
O31 O 0.39268 0.13484 0.61000 1.00000
O32 O 0.61472 0.35860 0.61151 1.00000
