MgZr4ZnCrPtO12
Alexandria ALEXAlex-ID: agm010506599 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCDE4F12_2_spg1
MgZnPtO4 ZnCr2O4 ZnO MgO ZrO2 Pt
2024-05-30 22:56:52.406958
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010506599).
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 agm010506599
data_agm010506599
_cell_length_a 5.48564
_cell_length_b 5.76514
_cell_length_c 9.53585
_cell_angle_alpha 86.91625
_cell_angle_beta 75.48518
_cell_angle_gamma 119.24506
_cell_volume 249.13141
_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
Mg1 Mg 0.63949 0.11014 0.82512 1.00000
Zr1 Zr 0.84117 0.10625 0.42400 1.00000
Zr2 Zr 0.83330 0.63810 0.93912 1.00000
Zr3 Zr 0.13054 0.33626 0.06851 1.00000
Zr4 Zr 0.16142 0.88139 0.58736 1.00000
Zn1 Zn 0.63367 0.52984 0.31801 1.00000
Cr1 Cr 0.34398 0.86510 0.17789 1.00000
Pt1 Pt 0.39597 0.57498 0.63140 1.00000
O1 O 0.99419 0.51465 0.74668 1.00000
O2 O 0.08013 0.03313 0.21536 1.00000
O3 O 0.81728 0.72743 0.49023 1.00000
O4 O 0.72987 0.19961 0.03809 1.00000
O5 O 0.44305 0.34957 0.90307 1.00000
O6 O 0.45597 0.94074 0.36076 1.00000
O7 O 0.91689 0.94189 0.78528 1.00000
O8 O 0.98028 0.47280 0.27236 1.00000
O9 O 0.23520 0.75510 0.98574 1.00000
O10 O 0.24179 0.27330 0.47613 1.00000
O11 O 0.57912 0.11528 0.61962 1.00000
O12 O 0.54669 0.63446 0.13528 1.00000
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