MnFeAs4
Alexandria ALEXAlex-ID: agm005757409 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_116_spg14
MnAs2 FeAs2
2023-07-30 09:19:36.201787
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757409).
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
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# CIF generated by HEAS from Alexandria entry agm005757409
data_agm005757409
_cell_length_a 5.95520
_cell_length_b 5.93803
_cell_length_c 5.94626
_cell_angle_alpha 90.00000
_cell_angle_beta 90.29300
_cell_angle_gamma 90.00000
_cell_volume 210.26994
_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
Mn1 Mn 0.00000 0.00000 0.00000 1.00000
Mn2 Mn 0.50000 0.50000 0.00000 1.00000
Fe1 Fe 0.50000 0.00000 0.50000 1.00000
Fe2 Fe 0.00000 0.50000 0.50000 1.00000
As1 As 0.88564 0.61523 0.13065 1.00000
As2 As 0.61436 0.11523 0.86935 1.00000
As3 As 0.36997 0.37256 0.39177 1.00000
As4 As 0.13003 0.87256 0.60823 1.00000
As5 As 0.11436 0.38477 0.86935 1.00000
As6 As 0.38564 0.88477 0.13065 1.00000
As7 As 0.63003 0.62744 0.60823 1.00000
As8 As 0.86997 0.12744 0.39177 1.00000
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