Zr3(FeP)4
Alexandria ALEXAlex-ID: agm009688501 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C4_55_spg71
ZrFeP Zr5Fe19P12 ZrP
2024-03-31 17:03:17
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009688501).
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 agm009688501
data_agm009688501
_cell_length_a 11.58278
_cell_length_b 11.58278
_cell_length_c 11.58278
_cell_angle_alpha 162.09533
_cell_angle_beta 161.10424
_cell_angle_gamma 26.14540
_cell_volume 154.66131
_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
Zr1 Zr 0.64918 0.14918 0.50000 1.00000
Zr2 Zr 0.35082 0.85082 0.50000 1.00000
Zr3 Zr 0.00000 0.00000 0.00000 1.00000
Fe1 Fe 0.09493 0.59493 0.50000 1.00000
Fe2 Fe 0.25018 0.25018 0.00000 1.00000
Fe3 Fe 0.74982 0.74982 0.00000 1.00000
Fe4 Fe 0.90507 0.40507 0.50000 1.00000
P1 P 0.55251 0.55251 0.00000 1.00000
P2 P 0.44749 0.44749 0.00000 1.00000
P3 P 0.80615 0.30615 0.50000 1.00000
P4 P 0.19385 0.69385 0.50000 1.00000
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