Al4Ga2Tc3
Alexandria ALEXAlex-ID: agm005686640 · 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_295_spg15
Al2Tc Ga4Tc AlTc2
2023-06-26 17:12:03.525775
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005686640).
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 agm005686640
data_agm005686640
_cell_length_a 4.74895
_cell_length_b 7.73847
_cell_length_c 7.73848
_cell_angle_alpha 70.10658
_cell_angle_beta 81.65775
_cell_angle_gamma 81.65774
_cell_volume 263.18240
_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
Al1 Al 0.52355 0.06827 0.81906 1.00000
Al2 Al 0.97645 0.18094 0.93173 1.00000
Al3 Al 0.47645 0.93173 0.18094 1.00000
Al4 Al 0.02355 0.81906 0.06827 1.00000
Al5 Al 0.64229 0.84664 0.60044 1.00000
Al6 Al 0.85771 0.39956 0.15336 1.00000
Al7 Al 0.35771 0.15336 0.39956 1.00000
Al8 Al 0.14229 0.60044 0.84664 1.00000
Ga1 Ga 0.19250 0.73920 0.48433 1.00000
Ga2 Ga 0.30750 0.51567 0.26080 1.00000
Ga3 Ga 0.80750 0.26080 0.51567 1.00000
Ga4 Ga 0.69250 0.48433 0.73920 1.00000
Tc1 Tc 0.08520 0.96081 0.70874 1.00000
Tc2 Tc 0.41480 0.29126 0.03919 1.00000
Tc3 Tc 0.91480 0.03919 0.29126 1.00000
Tc4 Tc 0.58520 0.70874 0.96081 1.00000
Tc5 Tc 0.25000 0.37837 0.62163 1.00000
Tc6 Tc 0.75000 0.62163 0.37837 1.00000
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