CuB5
Alexandria ALEXAlex-ID: agm005235849 · 空间群: Pbca (#61)
基础信息
化学式
CuB5
Alex-ID
agm005235849
元素数
2
位点数
96
空间群
Pbca (#61)
晶系
orthorhombic
体积
903.07
ų
晶胞参数 a
5.6699
Å
晶胞参数 b
11.9336
Å
晶胞参数 c
13.3466
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
CuB5
Cu
16.00 · 16.7%
B
80.00 · 83.3%
能量与稳定性
凸包上方能量
0.4143
eV/atom
形成能
0.4143
eV/atom
校正后总能量
-560.9827
eV
原始总能量
-560.9827
eV
电子结构
间接带隙
0.0572
eV
直接带隙
0.0572
eV
费米能级态密度
1.4887
总磁矩
0.0000
μB
其他信息
原型 ID
AB5_1796_spg61
分解产物
B Cu
计算时间
2024-10-04 02:55:11
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005235849).
文献引用
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
BibTeX
@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...
样式: Ball & Stick
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005235849
data_agm005235849
_cell_length_a 5.66994
_cell_length_b 11.93365
_cell_length_c 13.34660
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 903.07114
_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
Cu1 Cu 0.81399 0.77253 0.23459 1.00000
Cu2 Cu 0.31399 0.22747 0.26541 1.00000
Cu3 Cu 0.18601 0.72747 0.73459 1.00000
Cu4 Cu 0.68601 0.27253 0.76541 1.00000
Cu5 Cu 0.18601 0.22747 0.76541 1.00000
Cu6 Cu 0.68601 0.77253 0.73459 1.00000
Cu7 Cu 0.81399 0.27253 0.26541 1.00000
Cu8 Cu 0.31399 0.72747 0.23459 1.00000
Cu9 Cu 0.81870 0.81953 0.91694 1.00000
Cu10 Cu 0.31870 0.18047 0.58306 1.00000
Cu11 Cu 0.18130 0.68047 0.41694 1.00000
Cu12 Cu 0.68130 0.31953 0.08306 1.00000
Cu13 Cu 0.18130 0.18047 0.08306 1.00000
Cu14 Cu 0.68130 0.81953 0.41694 1.00000
Cu15 Cu 0.81870 0.31953 0.58306 1.00000
Cu16 Cu 0.31870 0.68047 0.91694 1.00000
B1 B 0.53555 0.94687 0.07779 1.00000
B2 B 0.03555 0.05313 0.42221 1.00000
B3 B 0.46445 0.55313 0.57779 1.00000
B4 B 0.96445 0.44687 0.92221 1.00000
B5 B 0.46445 0.05313 0.92221 1.00000
B6 B 0.96445 0.94687 0.57779 1.00000
B7 B 0.53555 0.44687 0.42221 1.00000
B8 B 0.03555 0.55313 0.07779 1.00000
B9 B 0.81188 0.95010 0.01595 1.00000
B10 B 0.31188 0.04990 0.48405 1.00000
B11 B 0.18812 0.54990 0.51595 1.00000
B12 B 0.68812 0.45010 0.98405 1.00000
B13 B 0.18812 0.04990 0.98405 1.00000
B14 B 0.68812 0.95010 0.51595 1.00000
B15 B 0.81188 0.45010 0.48405 1.00000
B16 B 0.31188 0.54990 0.01595 1.00000
B17 B 0.48299 0.08981 0.12171 1.00000
B18 B 0.98299 0.91019 0.37829 1.00000
B19 B 0.51701 0.41019 0.62171 1.00000
B20 B 0.01701 0.58981 0.87829 1.00000
B21 B 0.51701 0.91019 0.87829 1.00000
B22 B 0.01701 0.08981 0.62171 1.00000
B23 B 0.48299 0.58981 0.37829 1.00000
B24 B 0.98299 0.41019 0.12171 1.00000
B25 B 0.57225 0.97706 0.20520 1.00000
B26 B 0.07225 0.02294 0.29480 1.00000
B27 B 0.42775 0.52294 0.70520 1.00000
B28 B 0.92775 0.47706 0.79480 1.00000
B29 B 0.42775 0.02294 0.79480 1.00000
B30 B 0.92775 0.97706 0.70520 1.00000
B31 B 0.57225 0.47706 0.29480 1.00000
B32 B 0.07225 0.52294 0.20520 1.00000
B33 B 0.82552 0.92140 0.14319 1.00000
B34 B 0.32552 0.07860 0.35681 1.00000
B35 B 0.17448 0.57860 0.64319 1.00000
B36 B 0.67448 0.42140 0.85681 1.00000
B37 B 0.17448 0.07860 0.85681 1.00000
B38 B 0.67448 0.92140 0.64319 1.00000
B39 B 0.82552 0.42140 0.35681 1.00000
B40 B 0.32552 0.57860 0.14319 1.00000
B41 B 0.75689 0.16205 0.12263 1.00000
B42 B 0.25689 0.83795 0.37737 1.00000
B43 B 0.24311 0.33795 0.62263 1.00000
B44 B 0.74311 0.66205 0.87737 1.00000
B45 B 0.24311 0.83795 0.87737 1.00000
B46 B 0.74311 0.16205 0.62263 1.00000
B47 B 0.75689 0.66205 0.37737 1.00000
B48 B 0.25689 0.33795 0.12263 1.00000
B49 B 0.59391 0.12238 0.23430 1.00000
B50 B 0.09391 0.87762 0.26570 1.00000
B51 B 0.40609 0.37762 0.73430 1.00000
B52 B 0.90609 0.62238 0.76570 1.00000
B53 B 0.40609 0.87762 0.76570 1.00000
B54 B 0.90609 0.12238 0.73430 1.00000
B55 B 0.59391 0.62238 0.26570 1.00000
B56 B 0.09391 0.37762 0.23430 1.00000
B57 B 0.86097 0.05570 0.21099 1.00000
B58 B 0.36097 0.94430 0.28901 1.00000
B59 B 0.13903 0.44430 0.71099 1.00000
B60 B 0.63903 0.55570 0.78901 1.00000
B61 B 0.13903 0.94430 0.78901 1.00000
B62 B 0.63903 0.05570 0.71099 1.00000
B63 B 0.86097 0.55570 0.28901 1.00000
B64 B 0.36097 0.44430 0.21099 1.00000
B65 B 0.94374 0.05544 0.07861 1.00000
B66 B 0.44374 0.94456 0.42139 1.00000
B67 B 0.05626 0.44456 0.57861 1.00000
B68 B 0.55626 0.55544 0.92139 1.00000
B69 B 0.05626 0.94456 0.92139 1.00000
B70 B 0.55626 0.05544 0.57861 1.00000
B71 B 0.94374 0.55544 0.42139 1.00000
B72 B 0.44374 0.44456 0.07861 1.00000
B73 B 0.66023 0.07822 0.01724 1.00000
B74 B 0.16023 0.92178 0.48276 1.00000
B75 B 0.33977 0.42178 0.51724 1.00000
B76 B 0.83977 0.57822 0.98276 1.00000
B77 B 0.33977 0.92178 0.98276 1.00000
B78 B 0.83977 0.07822 0.51724 1.00000
B79 B 0.66023 0.57822 0.48276 1.00000
B80 B 0.16023 0.42178 0.01724 1.00000
