Ba2MgMo4(Se2O11)2
Alexandria ALEXAlex-ID: agm005282330 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4D4E22_2_spg1
BaMo2Se2O11 MgMo2O7 BaMoO4 MgSe2O5 Mo(SeO3)2
2024-10-13 10:52:45
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005282330).
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 agm005282330
data_agm005282330
_cell_length_a 8.22637
_cell_length_b 8.04434
_cell_length_c 9.00890
_cell_angle_alpha 115.55634
_cell_angle_beta 90.60285
_cell_angle_gamma 89.37316
_cell_volume 537.79838
_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 0.64743 0.22203 0.98836 1.00000
Ba2 Ba 0.16162 0.75698 0.99334 1.00000
Mg1 Mg 0.88485 0.62271 0.25277 1.00000
Mo1 Mo 0.65182 0.86999 0.23316 1.00000
Mo2 Mo 0.16106 0.14631 0.78370 1.00000
Mo3 Mo 0.66112 0.63010 0.79235 1.00000
Mo4 Mo 0.17681 0.35804 0.21634 1.00000
Se1 Se 0.80642 0.30725 0.41852 1.00000
Se2 Se 0.29897 0.12072 0.42054 1.00000
Se3 Se 0.80257 0.89333 0.59162 1.00000
Se4 Se 0.31551 0.71271 0.58584 1.00000
O1 O 0.10333 0.55752 0.17354 1.00000
O2 O 0.59233 0.81655 0.99900 1.00000
O3 O 0.39714 0.92368 0.27752 1.00000
O4 O 0.66816 0.87047 0.72594 1.00000
O5 O 0.40372 0.64379 0.72597 1.00000
O6 O 0.87254 0.86157 0.21235 1.00000
O7 O 0.38174 0.31463 0.16716 1.00000
O8 O 0.89613 0.39044 0.28746 1.00000
O9 O 0.17854 0.02489 0.51955 1.00000
O10 O 0.89746 0.09203 0.72147 1.00000
O11 O 0.62292 0.43151 0.81896 1.00000
O12 O 0.68377 0.49618 0.53210 1.00000
O13 O 0.66661 0.16364 0.27863 1.00000
O14 O 0.64658 0.62339 0.20290 1.00000
O15 O 0.37210 0.13463 0.80916 1.00000
O16 O 0.09244 0.16811 0.99017 1.00000
O17 O 0.15359 0.13414 0.28323 1.00000
O18 O 0.15549 0.84011 0.70827 1.00000
O19 O 0.66971 0.98061 0.49001 1.00000
O20 O 0.87142 0.65592 0.82842 1.00000
O21 O 0.20681 0.51274 0.46720 1.00000
O22 O 0.13575 0.37171 0.80444 1.00000
