BaMnCl4
Alexandria ALEXAlex-ID: agm005755958 · Space group: I4_1/amd (#141)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_1184_spg141
MnCl2 BaCl2
2023-07-27 23:08:13.014958
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005755958).
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 agm005755958
data_agm005755958
_cell_length_a 8.49072
_cell_length_b 8.13501
_cell_length_c 8.13501
_cell_angle_alpha 74.19642
_cell_angle_beta 58.54275
_cell_angle_gamma 58.54273
_cell_volume 408.87377
_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 0.00000 0.00000 0.00000 1.00000
Ba2 Ba 0.75000 0.50000 0.50000 1.00000
Mn1 Mn 0.25000 0.50000 0.50000 1.00000
Mn2 Mn 0.50000 0.00000 0.00000 1.00000
Cl1 Cl 0.61342 0.31837 0.31837 1.00000
Cl2 Cl 0.25016 0.68163 0.68163 1.00000
Cl3 Cl 0.68179 0.18163 0.81837 1.00000
Cl4 Cl 0.13658 0.18163 0.18163 1.00000
Cl5 Cl 0.68179 0.81837 0.18163 1.00000
Cl6 Cl 0.06821 0.31837 0.68163 1.00000
Cl7 Cl 0.49984 0.81837 0.81837 1.00000
Cl8 Cl 0.06821 0.68163 0.31837 1.00000
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