KBaSr(MoO4)3
Alexandria ALEXAlex-ID: agm010944696 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3E12_4_spg5
K2Mo2O7 K2Mo3O10 KO12 SrMoO4 BaMoO4
2024-09-30 20:49:32.088260
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010944696).
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 agm010944696
data_agm010944696
_cell_length_a 10.96621
_cell_length_b 10.96621
_cell_length_c 5.61781
_cell_angle_alpha 75.52415
_cell_angle_beta 75.52415
_cell_angle_gamma 70.32344
_cell_volume 605.67028
_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 0.70804 0.96164 0.66332 1.00000
K2 K 0.03836 0.29196 0.33668 1.00000
Ba1 Ba 0.29258 0.04168 0.83069 1.00000
Ba2 Ba 0.95832 0.70742 0.16931 1.00000
Sr1 Sr 0.62257 0.37743 0.50000 1.00000
Sr2 Sr 0.37854 0.62146 0.00000 1.00000
Mo1 Mo 0.86509 0.13491 0.00000 1.00000
Mo2 Mo 0.13762 0.86238 0.50000 1.00000
Mo3 Mo 0.54047 0.77895 0.34264 1.00000
Mo4 Mo 0.22105 0.45953 0.65736 1.00000
Mo5 Mo 0.45825 0.22200 0.15025 1.00000
Mo6 Mo 0.77800 0.54175 0.84975 1.00000
O1 O 0.62334 0.54206 0.06755 1.00000
O2 O 0.45794 0.37666 0.93245 1.00000
O3 O 0.37330 0.46189 0.43599 1.00000
O4 O 0.53811 0.62670 0.56401 1.00000
O5 O 0.02457 0.12997 0.81333 1.00000
O6 O 0.87003 0.97543 0.18667 1.00000
O7 O 0.98029 0.86505 0.69264 1.00000
O8 O 0.13495 0.01971 0.30736 1.00000
O9 O 0.77557 0.69489 0.63478 1.00000
O10 O 0.30511 0.22443 0.36522 1.00000
O11 O 0.23075 0.30147 0.85904 1.00000
O12 O 0.69853 0.76925 0.14096 1.00000
O13 O 0.74493 0.17689 0.79962 1.00000
O14 O 0.82311 0.25507 0.20038 1.00000
O15 O 0.25665 0.82559 0.70139 1.00000
O16 O 0.17441 0.74335 0.29861 1.00000
O17 O 0.81173 0.42009 0.65899 1.00000
O18 O 0.57991 0.18827 0.34101 1.00000
O19 O 0.18525 0.57879 0.85612 1.00000
O20 O 0.42121 0.81475 0.14388 1.00000
O21 O 0.49317 0.09369 0.97835 1.00000
O22 O 0.90631 0.50683 0.02165 1.00000
O23 O 0.50145 0.90952 0.51020 1.00000
O24 O 0.09048 0.49855 0.48980 1.00000
