PuTa2CrC4
Alexandria ALEXAlex-ID: agm004780922 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_403_spg63
PuTa2C3 C Cr3C2
2023-01-21 22:19:47.705211
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004780922).
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 agm004780922
data_agm004780922
_cell_length_a 3.20042
_cell_length_b 5.77992
_cell_length_c 10.94633
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 106.07272
_cell_volume 194.57242
_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
Pu1 Pu 0.10089 0.20179 0.75000 1.00000
Pu2 Pu 0.89911 0.79821 0.25000 1.00000
Ta1 Ta 0.37026 0.74053 0.54289 1.00000
Ta2 Ta 0.62974 0.25947 0.04289 1.00000
Ta3 Ta 0.62974 0.25947 0.45711 1.00000
Ta4 Ta 0.37026 0.74053 0.95711 1.00000
Cr1 Cr 0.83651 0.67302 0.75000 1.00000
Cr2 Cr 0.16349 0.32698 0.25000 1.00000
C1 C 0.26500 0.52999 0.11699 1.00000
C2 C 0.73500 0.47001 0.61699 1.00000
C3 C 0.73500 0.47001 0.88301 1.00000
C4 C 0.26500 0.52999 0.38301 1.00000
C5 C 0.00000 0.00000 0.50000 1.00000
C6 C 0.00000 0.00000 0.00000 1.00000
C7 C 0.43246 0.86493 0.75000 1.00000
C8 C 0.56754 0.13507 0.25000 1.00000
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