MgTi(CrH4)2
Alexandria ALEXAlex-ID: agm007462963 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_305_spg12
TiCrH4 Mg2CrH8 TiH2 CrH
2024-02-08 20:03:59
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007462963).
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 agm007462963
data_agm007462963
_cell_length_a 5.27773
_cell_length_b 5.27773
_cell_length_c 4.70798
_cell_angle_alpha 68.66873
_cell_angle_beta 68.66873
_cell_angle_gamma 41.47291
_cell_volume 80.00963
_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 0.00000 0.00000 0.50000 1.00000
Ti1 Ti 0.50000 0.50000 0.00000 1.00000
Cr1 Cr 0.24599 0.24599 0.74949 1.00000
Cr2 Cr 0.75401 0.75401 0.25051 1.00000
H1 H 0.93242 0.93242 0.18075 1.00000
H2 H 0.71986 0.71986 0.65155 1.00000
H3 H 0.06758 0.06758 0.81925 1.00000
H4 H 0.28014 0.28014 0.34845 1.00000
H5 H 0.60818 0.11143 0.88425 1.00000
H6 H 0.39182 0.88857 0.11575 1.00000
H7 H 0.11143 0.60818 0.88425 1.00000
H8 H 0.88857 0.39182 0.11575 1.00000
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