MnCo2H8Pd
Alexandria ALEXAlex-ID: agm007238501 · 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_1266_spg12
MnH2 H4Pd MnCo3H4 H2
2024-03-26 09:01:04.809181
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007238501).
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 agm007238501
data_agm007238501
_cell_length_a 4.51751
_cell_length_b 4.39773
_cell_length_c 4.74041
_cell_angle_alpha 79.17613
_cell_angle_beta 72.68087
_cell_angle_gamma 65.25239
_cell_volume 81.43290
_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
Mn1 Mn 0.95453 0.02508 0.97219 1.00000
Co1 Co 0.61277 0.66752 0.08018 1.00000
Co2 Co 0.32347 0.32589 0.95737 1.00000
H1 H 0.26150 0.96833 0.19386 1.00000
H2 H 0.68574 0.84353 0.30742 1.00000
H3 H 0.92751 0.37556 0.19249 1.00000
H4 H 0.64770 0.97146 0.80878 1.00000
H5 H 0.24261 0.20818 0.69815 1.00000
H6 H 0.24022 0.66096 0.73729 1.00000
H7 H 0.65220 0.44485 0.80057 1.00000
H8 H 0.43568 0.39713 0.24879 1.00000
Pd1 Pd 0.01607 0.61151 0.50291 1.00000
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