Pr3(MoC2)2
Alexandria ALEXAlex-ID: agm003341069 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_151_spg15
Pr2Mo2C3 PrC
2022-01-27 00:58:48.776901
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003341069).
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 agm003341069
data_agm003341069
_cell_length_a 5.87072
_cell_length_b 7.38888
_cell_length_c 7.38888
_cell_angle_alpha 75.04487
_cell_angle_beta 88.95787
_cell_angle_gamma 88.95788
_cell_volume 309.57731
_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 0.96357 0.98790 0.24830 1.00000
Pr2 Pr 0.53643 0.75170 0.01210 1.00000
Pr3 Pr 0.03643 0.01210 0.75170 1.00000
Pr4 Pr 0.46357 0.24830 0.98790 1.00000
Pr5 Pr 0.25000 0.60004 0.39996 1.00000
Pr6 Pr 0.75000 0.39996 0.60004 1.00000
Mo1 Mo 0.40943 0.17797 0.41745 1.00000
Mo2 Mo 0.09057 0.58255 0.82203 1.00000
Mo3 Mo 0.59057 0.82203 0.58255 1.00000
Mo4 Mo 0.90943 0.41745 0.17797 1.00000
C1 C 0.47480 0.95084 0.30513 1.00000
C2 C 0.02520 0.69487 0.04916 1.00000
C3 C 0.52520 0.04916 0.69487 1.00000
C4 C 0.97480 0.30513 0.95084 1.00000
C5 C 0.08366 0.26186 0.40570 1.00000
C6 C 0.41634 0.59430 0.73814 1.00000
C7 C 0.91634 0.73814 0.59430 1.00000
C8 C 0.58366 0.40570 0.26186 1.00000
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