K2BaVB5O12
Alexandria ALEXAlex-ID: agm010366805 · Space group: P2_1 (#4)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5E12_0_spg4
K5B19O31 K2B4O7 Ba2V2O7
2024-08-25 00:09:19.338299
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010366805).
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 agm010366805
data_agm010366805
_cell_length_a 8.76105
_cell_length_b 6.76923
_cell_length_c 10.30488
_cell_angle_alpha 80.50803
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 602.76953
_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 0.66623 0.39564 0.90896 1.00000
K2 K 0.16623 0.60436 0.09104 1.00000
K3 K 0.56990 0.66710 0.24049 1.00000
K4 K 0.06990 0.33290 0.75951 1.00000
Ba1 Ba 0.19229 0.06931 0.46957 1.00000
Ba2 Ba 0.69229 0.93069 0.53043 1.00000
V1 V 0.40313 0.16223 0.18374 1.00000
V2 V 0.90313 0.83777 0.81626 1.00000
B1 B 0.43674 0.17135 0.70377 1.00000
B2 B 0.93674 0.82865 0.29623 1.00000
B3 B 0.63210 0.38903 0.56739 1.00000
B4 B 0.13210 0.61097 0.43261 1.00000
B5 B 0.37188 0.52355 0.59414 1.00000
B6 B 0.87188 0.47645 0.40586 1.00000
B7 B 0.88512 0.20896 0.24617 1.00000
B8 B 0.38512 0.79104 0.75383 1.00000
B9 B 0.40077 0.98209 0.93342 1.00000
B10 B 0.90077 0.01791 0.06658 1.00000
O1 O 0.47859 0.04500 0.33180 1.00000
O2 O 0.97859 0.95500 0.66820 1.00000
O3 O 0.40959 0.96670 0.66536 1.00000
O4 O 0.90959 0.03330 0.33464 1.00000
O5 O 0.87554 0.19917 0.11150 1.00000
O6 O 0.37554 0.80083 0.88850 1.00000
O7 O 0.40348 0.97310 0.06771 1.00000
O8 O 0.90348 0.02690 0.93229 1.00000
O9 O 0.22220 0.23286 0.21700 1.00000
O10 O 0.72220 0.76714 0.78300 1.00000
O11 O 0.41837 0.15784 0.84766 1.00000
O12 O 0.91837 0.84216 0.15234 1.00000
O13 O 0.33148 0.31050 0.62634 1.00000
O14 O 0.83148 0.68950 0.37366 1.00000
O15 O 0.50030 0.37173 0.12150 1.00000
O16 O 0.00030 0.62827 0.87850 1.00000
O17 O 0.59657 0.22995 0.66678 1.00000
O18 O 0.09657 0.77005 0.33322 1.00000
O19 O 0.53202 0.54669 0.53454 1.00000
O20 O 0.03202 0.45331 0.46546 1.00000
O21 O 0.86632 0.38976 0.28326 1.00000
O22 O 0.36632 0.61024 0.71674 1.00000
O23 O 0.76881 0.36795 0.50632 1.00000
O24 O 0.26881 0.63205 0.49368 1.00000
