K3V2Br3F4
Alexandria ALEXAlex-ID: agm004491815 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C3D4_1_spg44
KBr VF2
2022-06-17 19:25:14.561610
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004491815).
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 agm004491815
data_agm004491815
_cell_length_a 4.23471
_cell_length_b 5.33368
_cell_length_c 12.84115
_cell_angle_alpha 101.98638
_cell_angle_beta 99.49074
_cell_angle_gamma 90.00000
_cell_volume 279.65441
_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
K1 K 0.50201 0.50000 1.00000 1.00000
K2 K 0.30325 0.30162 0.60325 1.00000
K3 K 0.70000 0.69838 0.39675 1.00000
V1 V 0.11875 0.11616 0.23232 1.00000
V2 V 0.88642 0.88384 0.76768 1.00000
Br1 Br 0.00218 0.00000 0.00000 1.00000
Br2 Br 0.10564 0.60382 0.20764 1.00000
Br3 Br 0.89800 0.39618 0.79236 1.00000
F1 F 0.38357 0.88098 0.76197 1.00000
F2 F 0.20308 0.19987 0.39973 1.00000
F3 F 0.80335 0.80013 0.60027 1.00000
F4 F 0.62160 0.11902 0.23803 1.00000
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