Tm2ThTaC4
Alexandria ALEXAlex-ID: agm004870751 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_272_spg15
Tm(ThC)2 Tm3C4 TmTaC2 Th6C5
2022-07-13 11:14:07.161484
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004870751).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm004870751
data_agm004870751
_cell_length_a 6.97770
_cell_length_b 6.97771
_cell_length_c 7.01240
_cell_angle_alpha 120.16456
_cell_angle_beta 120.16464
_cell_angle_gamma 90.17440
_cell_volume 239.84013
_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
Tm1 Tm 0.50000 0.00000 0.00000 1.00000
Tm2 Tm 0.50000 0.00000 0.50000 1.00000
Tm3 Tm 0.00000 0.00000 0.50000 1.00000
Tm4 Tm 0.50000 0.50000 1.00000 1.00000
Th1 Th 0.00000 0.50000 0.00001 1.00000
Th2 Th 1.00000 0.50000 0.49999 1.00000
Ta1 Ta 0.50000 0.50000 0.50000 1.00000
Ta2 Ta 0.99999 0.00000 1.00000 1.00000
C1 C 0.23260 0.77460 0.00359 1.00000
C2 C 0.72539 0.26741 0.49641 1.00000
C3 C 0.27460 0.73258 0.50359 1.00000
C4 C 0.76742 0.22540 0.99641 1.00000
C5 C 0.74666 0.75335 0.97808 1.00000
C6 C 0.74664 0.75334 0.52192 1.00000
C7 C 0.25335 0.24666 0.47808 1.00000
C8 C 0.25334 0.24665 0.02192 1.00000
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