BaMnF4
Alexandria ALEXAlex-ID: agm005231572 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_25_spg36
MnF2 BaF2
2023-04-21 14:13:12.706366
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005231572).
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 agm005231572
data_agm005231572
_cell_length_a 8.01590
_cell_length_b 8.01590
_cell_length_c 6.08964
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 149.04392
_cell_volume 201.27106
_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 0.15796 0.84204 0.05364 1.00000
Ba2 Ba 0.84204 0.15796 0.55364 1.00000
Mn1 Mn 0.58364 0.41636 0.50280 1.00000
Mn2 Mn 0.41636 0.58364 0.00280 1.00000
F1 F 0.08218 0.91782 0.47629 1.00000
F2 F 0.91782 0.08218 0.97629 1.00000
F3 F 0.53759 0.46241 0.15859 1.00000
F4 F 0.46241 0.53759 0.65859 1.00000
F5 F 0.29896 0.70104 0.80801 1.00000
F6 F 0.70104 0.29896 0.30801 1.00000
F7 F 0.33518 0.66482 0.28107 1.00000
F8 F 0.66482 0.33518 0.78107 1.00000
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