MnVCrHPd
Alexandria ALEXAlex-ID: agm007379499 · 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
ABCDE_1736_spg8
MnCr15 VCr5 Mn5V6Cr Mn3Pd5 VH2
2024-05-29 11:28:59.823431
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007379499).
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 agm007379499
data_agm007379499
_cell_length_a 4.78558
_cell_length_b 3.70150
_cell_length_c 3.90289
_cell_angle_alpha 90.14209
_cell_angle_beta 114.61540
_cell_angle_gamma 112.94208
_cell_volume 56.74764
_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 0.92839 0.85150 0.03726 1.00000
V1 V 0.95244 0.39476 0.52159 1.00000
Cr1 Cr 0.47653 0.13900 0.78680 1.00000
H1 H 0.19093 0.21337 0.90251 1.00000
Pd1 Pd 0.45808 0.64916 0.29558 1.00000
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