Sr16V8O31
Alexandria ALEXAlex-ID: agm005286774 · Space group: P-1 (#2)
Basic Information
Formula
Sr16V8O31
Alex-ID
agm005286774
Elements
3
Sites
55
Space group
P-1 (#2)
Crystal system
triclinic
Volume
778.01
ų
Cell a
6.9115
Å
Cell b
11.0692
Å
Cell c
11.7732
Å
α angle
117.33
°
β angle
102.14
°
γ angle
89.67
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr16V8O31
Sr
16.00 · 29.1%
V
8.00 · 14.5%
O
31.00 · 56.4%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.9723
eV/atom
Corrected total energy
-417.1629
eV
Raw total energy
-381.9360
eV
Electronic Structure
Indirect band gap
0.4588
eV
Direct band gap
0.4994
eV
DOS at Fermi level
0.1194
Total magnetisation
10.0000
μB
Additional Information
Prototype ID
A8B16C31_0_spg2
Decomposition
Sr16V8O31
Computed at
2022-12-17 08:14:37.129334
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: agm005286774).
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 agm005286774
data_agm005286774
_cell_length_a 6.91149
_cell_length_b 11.06923
_cell_length_c 11.77324
_cell_angle_alpha 117.32578
_cell_angle_beta 102.14224
_cell_angle_gamma 89.67009
_cell_volume 778.01186
_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
Sr1 Sr 0.40341 0.46758 0.19467 1.00000
Sr2 Sr 0.16293 0.60377 0.95515 1.00000
Sr3 Sr 0.59659 0.53242 0.80533 1.00000
Sr4 Sr 0.91419 0.73653 0.70709 1.00000
Sr5 Sr 0.36023 0.66162 0.56107 1.00000
Sr6 Sr 0.16116 0.09994 0.95078 1.00000
Sr7 Sr 0.83884 0.90006 0.04922 1.00000
Sr8 Sr 0.66454 0.85669 0.45062 1.00000
Sr9 Sr 0.09715 0.78584 0.30757 1.00000
Sr10 Sr 0.59822 0.02788 0.80755 1.00000
Sr11 Sr 0.40178 0.97212 0.19245 1.00000
Sr12 Sr 0.90285 0.21416 0.69243 1.00000
Sr13 Sr 0.33546 0.14331 0.54938 1.00000
Sr14 Sr 0.08581 0.26347 0.29291 1.00000
Sr15 Sr 0.63977 0.33838 0.43893 1.00000
Sr16 Sr 0.83707 0.39623 0.04485 1.00000
V1 V 0.37332 0.81318 0.87452 1.00000
V2 V 0.87300 0.56611 0.36947 1.00000
V3 V 0.13005 0.93896 0.62799 1.00000
V4 V 0.62481 0.68782 0.12418 1.00000
V5 V 0.62668 0.18682 0.12548 1.00000
V6 V 0.37519 0.31218 0.87582 1.00000
V7 V 0.86995 0.06104 0.37201 1.00000
V8 V 0.12700 0.43389 0.63053 1.00000
O1 O 0.24524 0.62519 0.74429 1.00000
O2 O 0.50000 0.50000 0.00000 1.00000
O3 O 0.88170 0.48557 0.67665 1.00000
O4 O 0.61625 0.77190 0.79477 1.00000
O5 O 0.13333 0.85264 0.95473 1.00000
O6 O 0.11830 0.51443 0.32335 1.00000
O7 O 0.25963 0.87805 0.75662 1.00000
O8 O 0.38077 0.71760 0.20303 1.00000
O9 O 0.67375 0.58980 0.46519 1.00000
O10 O 0.75517 0.61966 0.24710 1.00000
O11 O 0.85705 0.64164 0.03711 1.00000
O12 O 0.49187 0.74658 0.99449 1.00000
O13 O 0.50000 0.00000 0.00000 1.00000
O14 O 0.37239 0.89774 0.54532 1.00000
O15 O 0.00693 0.74022 0.50415 1.00000
O16 O 0.88871 0.98234 0.70916 1.00000
O17 O 0.73850 0.86366 0.24148 1.00000
O18 O 0.26150 0.13634 0.75852 1.00000
O19 O 0.38375 0.22810 0.20523 1.00000
O20 O 0.74037 0.12195 0.24338 1.00000
O21 O 0.50813 0.25342 0.00551 1.00000
O22 O 0.14295 0.35836 0.96289 1.00000
O23 O 0.61923 0.28240 0.79697 1.00000
O24 O 0.00000 0.00000 0.50000 1.00000
O25 O 0.62761 0.10226 0.45468 1.00000
O26 O 0.11129 0.01766 0.29084 1.00000
O27 O 0.24483 0.38034 0.75290 1.00000
O28 O 0.86667 0.14736 0.04527 1.00000
O29 O 0.32625 0.41020 0.53481 1.00000
O30 O 0.75476 0.37481 0.25571 1.00000
O31 O 0.99307 0.25978 0.49585 1.00000
