LaVI5O16
Alexandria ALEXAlex-ID: agm005238801 · Space group: P2_1/c (#14)
Basic Information
Formula
LaVI5O16
Alex-ID
agm005238801
Elements
4
Sites
92
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,471.84
ų
Cell a
18.3907
Å
Cell b
7.5478
Å
Cell c
12.7985
Å
α angle
55.94
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LaVI5O16
La
4.00 · 4.3%
V
4.00 · 4.3%
I
20.00 · 21.7%
O
64.00 · 69.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.4071
eV/atom
Corrected total energy
-533.9660
eV
Raw total energy
-482.2914
eV
Electronic Structure
Indirect band gap
2.2397
eV
Direct band gap
2.2711
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB
Additional Information
Prototype ID
ABC5D16_1_spg14
Decomposition
LaVI5O16
Computed at
2023-05-02 14:51:28.599566
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: agm005238801).
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 agm005238801
data_agm005238801
_cell_length_a 18.39071
_cell_length_b 7.54776
_cell_length_c 12.79846
_cell_angle_alpha 55.94383
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1471.84101
_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
La1 La 0.23410 0.01083 0.24295 1.00000
La2 La 0.26590 0.01083 0.74295 1.00000
La3 La 0.76590 0.98917 0.75705 1.00000
La4 La 0.73410 0.98917 0.25705 1.00000
V1 V 0.99883 0.49951 0.23173 1.00000
V2 V 0.50117 0.49951 0.73173 1.00000
V3 V 0.00117 0.50049 0.76827 1.00000
V4 V 0.49883 0.50049 0.26827 1.00000
I1 I 0.12360 0.46404 0.43389 1.00000
I2 I 0.37640 0.46404 0.93389 1.00000
I3 I 0.87640 0.53596 0.56611 1.00000
I4 I 0.62360 0.53596 0.06611 1.00000
I5 I 0.36932 0.87315 0.05412 1.00000
I6 I 0.13068 0.87315 0.55412 1.00000
I7 I 0.63068 0.12685 0.94588 1.00000
I8 I 0.86932 0.12685 0.44588 1.00000
I9 I 0.16308 0.65639 0.06628 1.00000
I10 I 0.33692 0.65639 0.56628 1.00000
I11 I 0.83692 0.34361 0.93372 1.00000
I12 I 0.66308 0.34361 0.43372 1.00000
I13 I 0.82420 0.68435 0.09793 1.00000
I14 I 0.67580 0.68435 0.59793 1.00000
I15 I 0.17580 0.31565 0.90207 1.00000
I16 I 0.32420 0.31565 0.40207 1.00000
I17 I 0.00580 0.97933 0.24543 1.00000
I18 I 0.49420 0.97933 0.74543 1.00000
I19 I 0.99420 0.02067 0.75457 1.00000
I20 I 0.50580 0.02067 0.25457 1.00000
O1 O 0.08841 0.34922 0.34782 1.00000
O2 O 0.41159 0.34922 0.84782 1.00000
O3 O 0.91159 0.65078 0.65218 1.00000
O4 O 0.58841 0.65078 0.15218 1.00000
O5 O 0.18674 0.65292 0.31095 1.00000
O6 O 0.31326 0.65292 0.81095 1.00000
O7 O 0.81326 0.34708 0.68905 1.00000
O8 O 0.68674 0.34708 0.18905 1.00000
O9 O 0.19347 0.25285 0.52222 1.00000
O10 O 0.30653 0.25285 0.02222 1.00000
O11 O 0.80653 0.74715 0.47778 1.00000
O12 O 0.69347 0.74715 0.97778 1.00000
O13 O 0.42745 0.63457 0.11529 1.00000
O14 O 0.07255 0.63457 0.61529 1.00000
O15 O 0.57255 0.36543 0.88471 1.00000
O16 O 0.92745 0.36543 0.38471 1.00000
O17 O 0.30048 0.79905 0.97978 1.00000
O18 O 0.19952 0.79905 0.47978 1.00000
O19 O 0.69952 0.20095 0.02022 1.00000
O20 O 0.80048 0.20095 0.52022 1.00000
O21 O 0.31780 0.78509 0.19679 1.00000
O22 O 0.18220 0.78509 0.69679 1.00000
O23 O 0.68220 0.21491 0.80321 1.00000
O24 O 0.81780 0.21491 0.30321 1.00000
O25 O 0.06354 0.67862 0.08256 1.00000
O26 O 0.43646 0.67862 0.58256 1.00000
O27 O 0.93646 0.32138 0.91744 1.00000
O28 O 0.56354 0.32138 0.41744 1.00000
O29 O 0.16964 0.39323 0.08950 1.00000
O30 O 0.33036 0.39323 0.58950 1.00000
O31 O 0.83036 0.60677 0.91050 1.00000
O32 O 0.66964 0.60677 0.41050 1.00000
O33 O 0.16015 0.82452 0.89481 1.00000
O34 O 0.33985 0.82452 0.39481 1.00000
O35 O 0.83985 0.17548 0.10519 1.00000
O36 O 0.66015 0.17548 0.60519 1.00000
O37 O 0.78060 0.73599 0.20663 1.00000
O38 O 0.71940 0.73599 0.70663 1.00000
O39 O 0.21940 0.26401 0.79337 1.00000
O40 O 0.28060 0.26401 0.29337 1.00000
O41 O 0.92201 0.71048 0.12485 1.00000
O42 O 0.57799 0.71048 0.62485 1.00000
O43 O 0.07799 0.28952 0.87515 1.00000
O44 O 0.42201 0.28952 0.37515 1.00000
O45 O 0.82310 0.95135 0.94962 1.00000
O46 O 0.67690 0.95135 0.44962 1.00000
O47 O 0.17690 0.04865 0.05038 1.00000
O48 O 0.32310 0.04865 0.55038 1.00000
O49 O 0.94988 0.89167 0.38357 1.00000
O50 O 0.55012 0.89167 0.88357 1.00000
O51 O 0.05012 0.10833 0.61643 1.00000
O52 O 0.44988 0.10833 0.11643 1.00000
O53 O 0.09560 0.99395 0.30064 1.00000
O54 O 0.40440 0.99395 0.80064 1.00000
O55 O 0.90440 0.00605 0.69936 1.00000
O56 O 0.59560 0.00605 0.19936 1.00000
O57 O 0.02330 0.69043 0.29523 1.00000
O58 O 0.47670 0.69043 0.79523 1.00000
O59 O 0.97670 0.30957 0.70477 1.00000
O60 O 0.52330 0.30957 0.20477 1.00000
O61 O 0.98614 0.30216 0.20724 1.00000
O62 O 0.51386 0.30216 0.70724 1.00000
O63 O 0.01386 0.69784 0.79276 1.00000
O64 O 0.48614 0.69784 0.29276 1.00000
