Sc2Cr2TcC4
Alexandria ALEXAlex-ID: agm004560465 · 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
AB2C2D4_0_spg12
Sc2Tc2C3 Cr3C2 Sc2Cr2C3 C
2022-06-19 11:20:49.575398
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004560465).
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 agm004560465
data_agm004560465
_cell_length_a 3.14146
_cell_length_b 6.14313
_cell_length_c 5.73999
_cell_angle_alpha 110.83511
_cell_angle_beta 90.00000
_cell_angle_gamma 104.81438
_cell_volume 99.57924
_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
Sc1 Sc 0.86729 0.73458 0.47361 1.00000
Sc2 Sc 0.13271 0.26542 0.52639 1.00000
Cr1 Cr 0.32709 0.65417 0.01173 1.00000
Cr2 Cr 0.67291 0.34583 0.98827 1.00000
Tc1 Tc 0.00000 0.00000 0.00000 1.00000
C1 C 0.78497 0.56994 0.78373 1.00000
C2 C 0.21503 0.43006 0.21627 1.00000
C3 C 0.48724 0.97448 0.26055 1.00000
C4 C 0.51276 0.02552 0.73945 1.00000
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