Ac5Ge2PtN
Alexandria ALEXAlex-ID: agm005149233 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_217_spg36
Ac4Pt3 Ac4Ge3 AcN
2023-01-17 04:55:37.696468
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005149233).
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 agm005149233
data_agm005149233
_cell_length_a 4.60682
_cell_length_b 9.63534
_cell_length_c 13.04257
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.83098
_cell_volume 562.15084
_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
Ac1 Ac 0.34191 0.68383 0.00865 1.00000
Ac2 Ac 0.66351 0.32702 0.88378 1.00000
Ac3 Ac 0.48228 0.96457 0.75548 1.00000
Ac4 Ac 0.28086 0.56172 0.69205 1.00000
Ac5 Ac 0.98314 0.96629 0.49522 1.00000
Ac6 Ac 0.65809 0.31617 0.50865 1.00000
Ac7 Ac 0.33649 0.67298 0.38378 1.00000
Ac8 Ac 0.51772 0.03543 0.25548 1.00000
Ac9 Ac 0.71914 0.43828 0.19205 1.00000
Ac10 Ac 0.01686 0.03371 0.99522 1.00000
Ge1 Ge 0.86461 0.72923 0.83375 1.00000
Ge2 Ge 0.10592 0.21184 0.68731 1.00000
Ge3 Ge 0.13539 0.27077 0.33375 1.00000
Ge4 Ge 0.89408 0.78816 0.18731 1.00000
Pt1 Pt 0.81668 0.63336 0.54533 1.00000
Pt2 Pt 0.18332 0.36664 0.04533 1.00000
N1 N 0.53183 0.06366 0.92240 1.00000
N2 N 0.46817 0.93634 0.42240 1.00000
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