LiVCrP2(O4F)2
Alexandria ALEXAlex-ID: agm005277626 · Space group: P1 (#1)
Basic Information
Formula
LiVCrP2(O4F)2
Alex-ID
agm005277626
Elements
6
Sites
60
Space group
P1 (#1)
Crystal system
triclinic
Volume
709.04
ų
Cell a
5.1536
Å
Cell b
7.3390
Å
Cell c
19.5825
Å
α angle
93.76
°
β angle
88.85
°
γ angle
106.39
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LiVCrP2(O4F)2
Li
4.00 · 6.7%
V
4.00 · 6.7%
Cr
4.00 · 6.7%
P
8.00 · 13.3%
O
32.00 · 53.3%
F
8.00 · 13.3%
Energy & Stability
Energy above hull
0.0077
eV/atom
Formation energy
-2.7258
eV/atom
Corrected total energy
-459.4743
eV
Raw total energy
-422.2210
eV
Electronic Structure
Indirect band gap
1.0201
eV
Direct band gap
1.0368
eV
DOS at Fermi level
-0.0282
Total magnetisation
15.9941
μB
Additional Information
Prototype ID
ABCD2E2F8_15_spg1
Decomposition
LiCrPO4F LiV2(PO4)3 CrF3
Computed at
2023-01-01 22:41:51.717681
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: agm005277626).
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 agm005277626
data_agm005277626
_cell_length_a 5.15365
_cell_length_b 7.33903
_cell_length_c 19.58248
_cell_angle_alpha 93.76491
_cell_angle_beta 88.85250
_cell_angle_gamma 106.38719
_cell_volume 709.04181
_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 0.96419 0.71161 0.10864 1.00000
Li2 Li 0.71191 0.46551 0.35877 1.00000
Li3 Li 0.46438 0.21535 0.60815 1.00000
Li4 Li 0.03957 0.28832 0.89033 1.00000
V1 V 0.00362 0.99975 0.99963 1.00000
V2 V 0.74845 0.75512 0.25113 1.00000
V3 V 0.49819 0.50552 0.50126 1.00000
V4 V 0.25360 0.24976 0.74959 1.00000
Cr1 Cr 0.86590 0.87281 0.62534 1.00000
Cr2 Cr 0.64004 0.62764 0.87382 1.00000
Cr3 Cr 0.36758 0.37205 0.12528 1.00000
Cr4 Cr 0.11691 0.12233 0.37511 1.00000
P1 P 0.90333 0.22555 0.52838 1.00000
P2 P 0.85637 0.52110 0.71894 1.00000
P3 P 0.59732 0.27800 0.97301 1.00000
P4 P 0.34544 0.02440 0.22031 1.00000
P5 P 0.65119 0.98000 0.78113 1.00000
P6 P 0.41049 0.72248 0.02707 1.00000
P7 P 0.15270 0.47526 0.27840 1.00000
P8 P 0.09473 0.77492 0.47040 1.00000
O1 O 0.93577 0.10978 0.80451 1.00000
O2 O 0.88346 0.14515 0.45435 1.00000
O3 O 0.75951 0.08273 0.58108 1.00000
O4 O 0.98123 0.62379 0.28600 1.00000
O5 O 0.75982 0.12330 0.96825 1.00000
O6 O 0.97292 0.67064 0.66792 1.00000
O7 O 0.86035 0.59768 0.79344 1.00000
O8 O 0.73214 0.37435 0.53574 1.00000
O9 O 0.74450 0.41540 0.91932 1.00000
O10 O 0.80684 0.64998 0.44699 1.00000
O11 O 0.61573 0.36850 0.04579 1.00000
O12 O 0.45781 0.11316 0.78620 1.00000
O13 O 0.47228 0.16642 0.16747 1.00000
O14 O 0.57139 0.39142 0.69601 1.00000
O15 O 0.70875 0.82096 0.04965 1.00000
O16 O 0.34926 0.11232 0.29306 1.00000
O17 O 0.64891 0.90267 0.70706 1.00000
O18 O 0.29888 0.17971 0.95076 1.00000
O19 O 0.45058 0.57307 0.30069 1.00000
O20 O 0.53476 0.83089 0.83265 1.00000
O21 O 0.52208 0.87852 0.21840 1.00000
O22 O 0.39359 0.63206 0.95453 1.00000
O23 O 0.20123 0.32299 0.55070 1.00000
O24 O 0.26383 0.58510 0.08118 1.00000
O25 O 0.27123 0.62884 0.46880 1.00000
O26 O 0.13259 0.39515 0.20428 1.00000
O27 O 0.00952 0.33238 0.33114 1.00000
O28 O 0.24655 0.87622 0.03232 1.00000
O29 O 0.04865 0.38706 0.71416 1.00000
O30 O 0.22218 0.91672 0.41756 1.00000
O31 O 0.09750 0.86257 0.54318 1.00000
O32 O 0.05775 0.89908 0.19684 1.00000
F1 F 0.94378 0.82373 0.91997 1.00000
F2 F 0.68191 0.57213 0.16872 1.00000
F3 F 0.81148 0.92884 0.33087 1.00000
F4 F 0.43187 0.32260 0.41829 1.00000
F5 F 0.56000 0.67878 0.58150 1.00000
F6 F 0.18440 0.07005 0.66741 1.00000
F7 F 0.32406 0.43042 0.83207 1.00000
F8 F 0.06560 0.17622 0.07975 1.00000
