FeBPAuC2
Alexandria ALEXAlex-ID: agm002086552 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCDE2_23_spg1
FeP B6P FeB Au C
2021-09-26 05:55:30
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002086552).
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 agm002086552
data_agm002086552
_cell_length_a 2.78591
_cell_length_b 4.21774
_cell_length_c 5.85966
_cell_angle_alpha 83.64359
_cell_angle_beta 88.86720
_cell_angle_gamma 87.93645
_cell_volume 68.37597
_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
P1 P 0.90782 0.00341 0.60224 1.00000
C1 C 0.44475 0.55806 0.21753 1.00000
C2 C 0.94886 0.67035 0.81361 1.00000
B1 B 0.44713 0.62076 0.94342 1.00000
Au1 Au 0.27764 0.06999 0.18032 1.00000
Fe1 Fe 0.95990 0.52440 0.45393 1.00000
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