PrVI5O16
Alexandria ALEXAlex-ID: agm022201730 · Space group: P2_1/c (#14)
Basic Information
Formula
PrVI5O16
Alex-ID
agm022201730
Elements
4
Sites
92
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,454.83
ų
Cell a
7.5253
Å
Cell b
10.5491
Å
Cell c
18.3387
Å
α angle
90.01
°
β angle
90.00
°
γ angle
92.12
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
PrVI5O16
Pr
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
-1.3904
eV/atom
Corrected total energy
-531.8336
eV
Raw total energy
-480.1590
eV
Electronic Structure
Indirect band gap
2.2403
eV
Direct band gap
2.2495
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9999
μB
Additional Information
Prototype ID
ABC5D16_1_spg14
Decomposition
PrVI5O16
Computed at
2025-02-01 10:06:48
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: agm022201730).
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 agm022201730
data_agm022201730
_cell_length_a 7.52530
_cell_length_b 10.54912
_cell_length_c 18.33870
_cell_angle_alpha 90.00737
_cell_angle_beta 90.00241
_cell_angle_gamma 92.11829
_cell_volume 1454.82744
_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
Pr1 Pr 0.74757 0.75720 0.23369 1.00000
Pr2 Pr 0.24757 0.25719 0.26632 1.00000
Pr3 Pr 0.25243 0.24280 0.76631 1.00000
Pr4 Pr 0.75243 0.74281 0.73368 1.00000
V1 V 0.26875 0.76902 0.99912 1.00000
V2 V 0.76869 0.26902 0.50089 1.00000
V3 V 0.73125 0.23098 0.00088 1.00000
V4 V 0.23131 0.73098 0.49911 1.00000
I1 I 0.10096 0.56482 0.12352 1.00000
I2 I 0.60094 0.06483 0.37645 1.00000
I3 I 0.89904 0.43518 0.87648 1.00000
I4 I 0.39906 0.93517 0.62355 1.00000
I5 I 0.07064 0.94620 0.36915 1.00000
I6 I 0.57063 0.44618 0.13084 1.00000
I7 I 0.92936 0.05380 0.63085 1.00000
I8 I 0.42937 0.55382 0.86916 1.00000
I9 I 0.27891 0.93364 0.16415 1.00000
I10 I 0.77891 0.43367 0.33588 1.00000
I11 I 0.72109 0.06636 0.83585 1.00000
I12 I 0.22109 0.56633 0.66412 1.00000
I13 I 0.21611 0.90234 0.82396 1.00000
I14 I 0.71612 0.40233 0.67607 1.00000
I15 I 0.78389 0.09766 0.17604 1.00000
I16 I 0.28388 0.59767 0.32393 1.00000
I17 I 0.77488 0.75636 0.00634 1.00000
I18 I 0.27484 0.25636 0.49365 1.00000
I19 I 0.22512 0.24364 0.99366 1.00000
I20 I 0.72516 0.74364 0.50635 1.00000
O1 O 0.30305 0.65154 0.08866 1.00000
O2 O 0.80302 0.15155 0.41133 1.00000
O3 O 0.69695 0.34846 0.91134 1.00000
O4 O 0.19698 0.84845 0.58867 1.00000
O5 O 0.03629 0.68794 0.18733 1.00000
O6 O 0.53625 0.18792 0.31265 1.00000
O7 O 0.96371 0.31206 0.81267 1.00000
O8 O 0.46375 0.81208 0.68735 1.00000
O9 O 0.22454 0.47528 0.19326 1.00000
O10 O 0.72453 0.97525 0.30672 1.00000
O11 O 0.77546 0.52472 0.80674 1.00000
O12 O 0.27547 0.02475 0.69328 1.00000
O13 O 0.24912 0.88379 0.42681 1.00000
O14 O 0.74912 0.38378 0.07318 1.00000
O15 O 0.75088 0.11621 0.57319 1.00000
O16 O 0.25088 0.61622 0.92682 1.00000
O17 O 0.21982 0.02162 0.30031 1.00000
O18 O 0.71987 0.52162 0.19967 1.00000
O19 O 0.78018 0.97838 0.69969 1.00000
O20 O 0.28013 0.47838 0.80033 1.00000
O21 O 0.01653 0.80324 0.31688 1.00000
O22 O 0.51654 0.30326 0.18311 1.00000
O23 O 0.98347 0.19676 0.68312 1.00000
O24 O 0.48346 0.69674 0.81689 1.00000
O25 O 0.23935 0.91823 0.06428 1.00000
O26 O 0.73929 0.41825 0.43574 1.00000
O27 O 0.76065 0.08177 0.93572 1.00000
O28 O 0.26071 0.58175 0.56426 1.00000
O29 O 0.51981 0.90993 0.17027 1.00000
O30 O 0.01981 0.40995 0.32977 1.00000
O31 O 0.48019 0.09007 0.82973 1.00000
O32 O 0.98019 0.59005 0.67023 1.00000
O33 O 0.28323 0.10602 0.16097 1.00000
O34 O 0.78318 0.60605 0.33905 1.00000
O35 O 0.71677 0.89398 0.83903 1.00000
O36 O 0.21682 0.39395 0.66095 1.00000
O37 O 0.05488 0.79258 0.78084 1.00000
O38 O 0.55491 0.29255 0.71918 1.00000
O39 O 0.94512 0.20742 0.21916 1.00000
O40 O 0.44509 0.70745 0.28082 1.00000
O41 O 0.16433 0.87686 0.92241 1.00000
O42 O 0.66432 0.37689 0.57761 1.00000
O43 O 0.83567 0.12314 0.07759 1.00000
O44 O 0.33568 0.62311 0.42239 1.00000
O45 O 0.09733 0.05158 0.82274 1.00000
O46 O 0.59735 0.55157 0.67729 1.00000
O47 O 0.90267 0.94842 0.17726 1.00000
O48 O 0.40265 0.44843 0.32271 1.00000
O49 O 0.72339 0.61646 0.95108 1.00000
O50 O 0.22341 0.11650 0.54892 1.00000
O51 O 0.27661 0.38354 0.04892 1.00000
O52 O 0.77659 0.88350 0.45108 1.00000
O53 O 0.70599 0.70144 0.09668 1.00000
O54 O 0.20597 0.20138 0.40330 1.00000
O55 O 0.29401 0.29856 0.90332 1.00000
O56 O 0.79403 0.79862 0.59670 1.00000
O57 O 0.01461 0.70468 0.02351 1.00000
O58 O 0.51460 0.20465 0.47649 1.00000
O59 O 0.98539 0.29532 0.97649 1.00000
O60 O 0.48540 0.79535 0.52351 1.00000
O61 O 0.49173 0.79443 0.98669 1.00000
O62 O 0.99171 0.29439 0.51326 1.00000
O63 O 0.50827 0.20557 0.01331 1.00000
O64 O 0.00829 0.70561 0.48674 1.00000
