Fe2Mo3Ir2
Alexandria ALEXAlex-ID: agm008697697 · Space group: I2_13 (#199)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3_92_spg199
Fe2Mo MoIr
2024-06-24 11:56:12.250926
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008697697).
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 agm008697697
data_agm008697697
_cell_length_a 6.44065
_cell_length_b 6.44065
_cell_length_c 6.44065
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 205.66857
_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
Fe1 Fe 0.50000 0.00000 0.40969 1.00000
Fe2 Fe 0.40969 0.50000 0.00000 1.00000
Fe3 Fe 0.09031 0.09031 0.09031 1.00000
Fe4 Fe 0.00000 0.40969 0.50000 1.00000
Mo1 Mo 0.31412 0.25000 0.56412 1.00000
Mo2 Mo 0.18588 0.75000 0.93588 1.00000
Mo3 Mo 0.93588 0.18588 0.75000 1.00000
Mo4 Mo 0.56412 0.31412 0.25000 1.00000
Mo5 Mo 0.75000 0.93588 0.18588 1.00000
Mo6 Mo 0.25000 0.56412 0.31412 1.00000
Ir1 Ir 0.80265 0.50000 0.00000 1.00000
Ir2 Ir 0.50000 0.00000 0.80265 1.00000
Ir3 Ir 0.69735 0.69735 0.69735 1.00000
Ir4 Ir 0.00000 0.80265 0.50000 1.00000
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