Ba(MnI3)3
Alexandria ALEXAlex-ID: agm006011609 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C9_315_spg9
MnI2 I BaI2
2023-08-10 20:31:33.512313
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006011609).
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 agm006011609
data_agm006011609
_cell_length_a 11.04973
_cell_length_b 11.72906
_cell_length_c 12.52424
_cell_angle_alpha 75.84248
_cell_angle_beta 63.82376
_cell_angle_gamma 61.89811
_cell_volume 1283.58906
_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 0.14508 0.42554 0.95149 1.00000
Ba2 Ba 0.47789 0.92554 0.45149 1.00000
Mn1 Mn 0.82666 0.52939 0.67237 1.00000
Mn2 Mn 0.97158 0.02939 0.17237 1.00000
Mn3 Mn 0.00139 0.95636 0.81670 1.00000
Mn4 Mn 0.22555 0.45636 0.31670 1.00000
Mn5 Mn 0.62858 0.26273 0.72931 1.00000
Mn6 Mn 0.37939 0.76273 0.22931 1.00000
I1 I 0.34041 0.20783 0.28557 1.00000
I2 I 0.16620 0.70783 0.78557 1.00000
I3 I 0.49179 0.38386 0.92719 1.00000
I4 I 0.19716 0.88386 0.42719 1.00000
I5 I 0.17112 0.08258 0.70515 1.00000
I6 I 0.04115 0.58258 0.20515 1.00000
I7 I 0.62973 0.77626 0.18093 1.00000
I8 I 0.41308 0.27626 0.68093 1.00000
I9 I 0.79673 0.97316 0.38361 1.00000
I10 I 0.84650 0.47316 0.88361 1.00000
I11 I 0.59161 0.75036 0.68504 1.00000
I12 I 0.97299 0.25036 0.18504 1.00000
I13 I 0.46771 0.50455 0.23920 1.00000
I14 I 0.78854 0.00455 0.73920 1.00000
I15 I 0.82059 0.35889 0.56375 1.00000
I16 I 0.25677 0.85890 0.06375 1.00000
I17 I 0.82739 0.04599 0.03754 1.00000
I18 I 0.08908 0.54599 0.53754 1.00000
