VPtI6
Alexandria ALEXAlex-ID: agm071069799 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_1361_spg212
Pt3I8 PtI4 VI3
2024-12-09 21:36:06
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071069799).
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
@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…
# CIF generated by HEAS from Alexandria entry agm071069799
data_agm071069799
_cell_length_a 11.46341
_cell_length_b 11.46846
_cell_length_c 11.47237
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1508.24622
_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
V1 V 0.12502 0.87520 0.87498 1.00000
V2 V 0.87498 0.37520 0.62502 1.00000
V3 V 0.37498 0.12480 0.37498 1.00000
V4 V 0.62502 0.62480 0.12502 1.00000
Pt1 Pt 0.62499 0.37489 0.37500 1.00000
Pt2 Pt 0.37501 0.87489 0.12500 1.00000
Pt3 Pt 0.87501 0.62511 0.87500 1.00000
Pt4 Pt 0.12499 0.12511 0.62500 1.00000
I1 I 0.36721 0.87310 0.88705 1.00000
I2 I 0.63279 0.37310 0.61295 1.00000
I3 I 0.13279 0.12690 0.38705 1.00000
I4 I 0.86721 0.62690 0.11295 1.00000
I5 I 0.12692 0.88709 0.63308 1.00000
I6 I 0.62692 0.61291 0.36692 1.00000
I7 I 0.87308 0.38709 0.86692 1.00000
I8 I 0.37308 0.11291 0.13308 1.00000
I9 I 0.11315 0.63319 0.87281 1.00000
I10 I 0.38685 0.36681 0.37281 1.00000
I11 I 0.61315 0.86681 0.12719 1.00000
I12 I 0.88685 0.13319 0.62719 1.00000
I13 I 0.86312 0.37719 0.38310 1.00000
I14 I 0.13688 0.87719 0.11690 1.00000
I15 I 0.36312 0.12281 0.61690 1.00000
I16 I 0.63688 0.62281 0.88310 1.00000
I17 I 0.11711 0.36319 0.62276 1.00000
I18 I 0.38289 0.63681 0.12276 1.00000
I19 I 0.88289 0.86319 0.87724 1.00000
I20 I 0.61711 0.13681 0.37724 1.00000
I21 I 0.87691 0.61729 0.63705 1.00000
I22 I 0.37691 0.88271 0.36295 1.00000
I23 I 0.62309 0.38271 0.13705 1.00000
I24 I 0.12309 0.11729 0.86295 1.00000
