La(TcB)4
Alexandria ALEXAlex-ID: agm085162299 · 空间群: I4_1/acd (#142)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C4_52_spg142
La(TcB)4
2025-02-28 11:47:03
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm085162299).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm085162299
data_agm085162299
_cell_length_a 9.35593
_cell_length_b 9.35593
_cell_length_c 9.35593
_cell_angle_alpha 131.51886
_cell_angle_beta 131.51886
_cell_angle_gamma 70.99000
_cell_volume 449.57840
_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
La1 La 0.25000 0.25000 0.00000 1.00000
La2 La 0.00000 0.50000 0.50000 1.00000
La3 La 0.50000 0.00000 0.50000 1.00000
La4 La 0.75000 0.75000 0.00000 1.00000
Tc1 Tc 0.03898 0.80299 0.46803 1.00000
Tc2 Tc 0.55299 0.58496 0.26401 1.00000
Tc3 Tc 0.33496 0.57095 0.53197 1.00000
Tc4 Tc 0.32095 0.28898 0.73599 1.00000
Tc5 Tc 0.21102 0.17905 0.26401 1.00000
Tc6 Tc 0.69701 0.46102 0.53197 1.00000
Tc7 Tc 0.91504 0.94701 0.73599 1.00000
Tc8 Tc 0.92905 0.16504 0.46803 1.00000
Tc9 Tc 0.71102 0.44701 0.03197 1.00000
Tc10 Tc 0.19701 0.66504 0.23599 1.00000
Tc11 Tc 0.41504 0.67905 0.96803 1.00000
Tc12 Tc 0.42905 0.96102 0.76401 1.00000
Tc13 Tc 0.53898 0.07095 0.23599 1.00000
Tc14 Tc 0.05299 0.78898 0.96803 1.00000
Tc15 Tc 0.83496 0.30299 0.76401 1.00000
Tc16 Tc 0.82095 0.08496 0.03197 1.00000
B1 B 0.53049 0.33562 0.53025 1.00000
B2 B 0.08562 0.05537 0.30514 1.00000
B3 B 0.80537 0.00023 0.46975 1.00000
B4 B 0.75023 0.78049 0.69486 1.00000
B5 B 0.71951 0.74977 0.30514 1.00000
B6 B 0.16438 0.96951 0.46975 1.00000
B7 B 0.44463 0.41438 0.69486 1.00000
B8 B 0.49977 0.69463 0.53025 1.00000
B9 B 0.21951 0.91438 0.96975 1.00000
B10 B 0.66438 0.19463 0.19486 1.00000
B11 B 0.94463 0.24977 0.03025 1.00000
B12 B 0.99977 0.46951 0.80514 1.00000
B13 B 0.03049 0.50023 0.19486 1.00000
B14 B 0.58562 0.28049 0.03025 1.00000
B15 B 0.30537 0.83562 0.80514 1.00000
B16 B 0.25023 0.55537 0.96975 1.00000
