BaMg2VCl8
Alexandria ALEXAlex-ID: agm004915693 · Space group: P2/m (#10)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_356_spg65
Mg5VCl12 V7Cl16 BaCl2 V
2023-01-01 22:22:43.634107
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004915693).
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 agm004915693
data_agm004915693
_cell_length_a 6.29532
_cell_length_b 6.10713
_cell_length_c 8.02956
_cell_angle_alpha 89.98905
_cell_angle_beta 89.99126
_cell_angle_gamma 88.07767
_cell_volume 308.53326
_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
Ba1 Ba 0.00000 0.00000 0.50000 1.00000
Mg1 Mg 0.50002 0.50000 0.76623 1.00000
Mg2 Mg 0.49998 0.50000 0.23377 1.00000
V1 V 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.17826 0.75204 0.20841 1.00000
Cl2 Cl 0.67476 0.73500 0.99998 1.00000
Cl3 Cl 0.82159 0.24781 0.20838 1.00000
Cl4 Cl 0.82174 0.24796 0.79159 1.00000
Cl5 Cl 0.32524 0.26500 0.00002 1.00000
Cl6 Cl 0.17841 0.75219 0.79162 1.00000
Cl7 Cl 0.62609 0.70903 0.49994 1.00000
Cl8 Cl 0.37391 0.29097 0.50006 1.00000
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