PrMn2GeH8
Alexandria ALEXAlex-ID: agm007453074 · 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
ABC2D8_38_spg12
Mn3GeH PrMnH6 MnGe GeH8
2024-02-09 04:12:26
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007453074).
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 agm007453074
data_agm007453074
_cell_length_a 4.39752
_cell_length_b 4.37746
_cell_length_c 6.13162
_cell_angle_alpha 113.00137
_cell_angle_beta 93.79507
_cell_angle_gamma 110.14823
_cell_volume 99.20932
_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
Pr1 Pr 0.42896 0.99883 0.50595 1.00000
Mn1 Mn 0.26822 0.63404 0.89068 1.00000
Mn2 Mn 0.74540 0.39544 0.12318 1.00000
Ge1 Ge 0.86195 0.88028 0.00681 1.00000
H1 H 0.91019 0.36034 0.34490 1.00000
H2 H 0.40709 0.33322 0.92159 1.00000
H3 H 0.44291 0.59006 0.66372 1.00000
H4 H 0.40640 0.09884 0.14556 1.00000
H5 H 0.05807 0.73946 0.73260 1.00000
H6 H 0.13509 0.48440 0.10470 1.00000
H7 H 0.02368 0.23767 0.68942 1.00000
H8 H 0.81205 0.74741 0.37089 1.00000
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