Ca3Mg2Ir3
Alexandria ALEXAlex-ID: agm009290709 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C3_10_spg63
Ca3Ir CaMg2Ir CaIr2
2024-03-17 08:35:19.030772
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009290709).
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}
}
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# CIF generated by HEAS from Alexandria entry agm009290709
data_agm009290709
_cell_length_a 6.13914
_cell_length_b 6.13914
_cell_length_c 14.18481
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 138.97929
_cell_volume 350.88326
_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
Ca1 Ca 0.06649 0.93351 0.88234 1.00000
Ca2 Ca 0.93351 0.06649 0.38234 1.00000
Ca3 Ca 0.06649 0.93351 0.61766 1.00000
Ca4 Ca 0.93351 0.06649 0.11766 1.00000
Ca5 Ca 0.34265 0.65735 0.75000 1.00000
Ca6 Ca 0.65735 0.34265 0.25000 1.00000
Mg1 Mg 0.22728 0.77272 0.42039 1.00000
Mg2 Mg 0.77272 0.22728 0.92039 1.00000
Mg3 Mg 0.22728 0.77272 0.07961 1.00000
Mg4 Mg 0.77272 0.22728 0.57961 1.00000
Ir1 Ir 0.40501 0.59499 0.95628 1.00000
Ir2 Ir 0.59499 0.40501 0.45628 1.00000
Ir3 Ir 0.40501 0.59499 0.54372 1.00000
Ir4 Ir 0.59499 0.40501 0.04372 1.00000
Ir5 Ir 0.65651 0.34349 0.75000 1.00000
Ir6 Ir 0.34349 0.65651 0.25000 1.00000
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