BaMnCrAs2H3O10
Alexandria ALEXAlex-ID: agm006337997 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E3F10_3_spg1
CrHO2 BaMnAs2O7 H2O
2024-12-10 21:29:57
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006337997).
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 agm006337997
data_agm006337997
_cell_length_a 5.61216
_cell_length_b 5.83820
_cell_length_c 7.73173
_cell_angle_alpha 69.73816
_cell_angle_beta 70.30878
_cell_angle_gamma 71.10655
_cell_volume 217.51692
_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 0.01510 0.99100 0.99905 1.00000
Mn1 Mn 0.49315 0.00061 0.48721 1.00000
Cr1 Cr 0.00370 0.48991 0.50020 1.00000
As1 As 0.40921 0.42694 0.78145 1.00000
As2 As 0.59303 0.57102 0.21458 1.00000
H1 H 0.80886 0.78151 0.74128 1.00000
H2 H 0.16282 0.22130 0.27513 1.00000
H3 H 0.97019 0.95033 0.53708 1.00000
O1 O 0.31493 0.74767 0.72630 1.00000
O2 O 0.74659 0.32670 0.72375 1.00000
O3 O 0.69044 0.25202 0.25696 1.00000
O4 O 0.25622 0.67027 0.28598 1.00000
O5 O 0.28714 0.31363 0.65018 1.00000
O6 O 0.72490 0.67534 0.34585 1.00000
O7 O 0.28552 0.29278 0.01328 1.00000
O8 O 0.69162 0.73178 0.98407 1.00000
O9 O 0.85910 0.81964 0.59796 1.00000
O10 O 0.12749 0.17756 0.41566 1.00000
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