Ba3Mg7Pt4
Alexandria ALEXAlex-ID: agm005695530 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C7_34_spg12
BaMg2Pt BaMgPt Mg3Pt
2023-06-29 16:48:01.616522
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005695530).
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 agm005695530
data_agm005695530
_cell_length_a 4.49757
_cell_length_b 8.98041
_cell_length_c 9.44754
_cell_angle_alpha 72.97506
_cell_angle_beta 76.22976
_cell_angle_gamma 75.49821
_cell_volume 347.60352
_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
Ba1 Ba 0.30517 0.18370 0.20596 1.00000
Ba2 Ba 0.69483 0.81630 0.79404 1.00000
Ba3 Ba 0.00000 0.50000 0.50000 1.00000
Mg1 Mg 0.31608 0.85587 0.51198 1.00000
Mg2 Mg 0.49048 0.23267 0.78637 1.00000
Mg3 Mg 0.83040 0.41308 0.92611 1.00000
Mg4 Mg 0.68392 0.14413 0.48802 1.00000
Mg5 Mg 0.16960 0.58692 0.07389 1.00000
Mg6 Mg 0.00000 0.00000 0.00000 1.00000
Mg7 Mg 0.50952 0.76733 0.21363 1.00000
Pt1 Pt 0.66310 0.45331 0.22049 1.00000
Pt2 Pt 0.33690 0.54669 0.77951 1.00000
Pt3 Pt 0.89189 0.89794 0.31828 1.00000
Pt4 Pt 0.10811 0.10206 0.68172 1.00000
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