U6Co30Si19
Alexandria ALEXAlex-ID: agm005236158 · 空间群: P6_3/m (#176)
基础信息
化学式
U6Co30Si19
Alex-ID
agm005236158
元素数
3
位点数
110
空间群
P6_3/m (#176)
晶系
hexagonal
体积
1,387.59
ų
晶胞参数 a
20.9584
Å
晶胞参数 b
20.9584
Å
晶胞参数 c
3.6477
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
组成
元素组成（原子分数）
组成信息
化学式
U6Co30Si19
U
12.00 · 10.9%
Co
60.00 · 54.5%
Si
38.00 · 34.5%
能量与稳定性
凸包上方能量
0.0110
eV/atom
形成能
-0.5369
eV/atom
校正后总能量
-828.0212
eV
原始总能量
-828.0212
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
105.8744
总磁矩
19.7075
μB
其他信息
原型 ID
A6B19C30_1_spg176
分解产物
U2Co3Si U(Co3Si2)2 U2(Co3Si)3
计算时间
2023-04-19 23:58:50.243637
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: agm005236158).
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 agm005236158
data_agm005236158
_cell_length_a 20.95843
_cell_length_b 20.95843
_cell_length_c 3.64765
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1387.59216
_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
U1 U 0.77507 0.03731 0.25000 1.00000
U2 U 0.51858 0.13375 0.25000 1.00000
U3 U 0.38482 0.51858 0.75000 1.00000
U4 U 0.61518 0.48142 0.25000 1.00000
U5 U 0.73775 0.77507 0.75000 1.00000
U6 U 0.26225 0.22493 0.25000 1.00000
U7 U 0.13375 0.61518 0.75000 1.00000
U8 U 0.22493 0.96269 0.75000 1.00000
U9 U 0.48142 0.86625 0.75000 1.00000
U10 U 0.03731 0.26225 0.75000 1.00000
U11 U 0.86625 0.38482 0.25000 1.00000
U12 U 0.96269 0.73775 0.25000 1.00000
Co1 Co 0.39426 0.10093 0.75000 1.00000
Co2 Co 0.94821 0.14466 0.25000 1.00000
Co3 Co 0.00419 0.35640 0.25000 1.00000
Co4 Co 0.91340 0.92583 0.75000 1.00000
Co5 Co 0.79544 0.59391 0.25000 1.00000
Co6 Co 0.86219 0.15614 0.75000 1.00000
Co7 Co 0.55444 0.65979 0.75000 1.00000
Co8 Co 0.85534 0.80355 0.25000 1.00000
Co9 Co 0.35640 0.35222 0.75000 1.00000
Co10 Co 0.13781 0.84386 0.25000 1.00000
Co11 Co 0.30178 0.75560 0.75000 1.00000
Co12 Co 0.29396 0.13781 0.75000 1.00000
Co13 Co 0.54900 0.04219 0.75000 1.00000
Co14 Co 0.01243 0.08660 0.75000 1.00000
Co15 Co 0.60574 0.89907 0.25000 1.00000
Co16 Co 0.25361 0.64621 0.25000 1.00000
Co17 Co 0.54618 0.30178 0.25000 1.00000
Co18 Co 0.92583 0.01243 0.25000 1.00000
Co19 Co 0.05179 0.85534 0.75000 1.00000
Co20 Co 0.39260 0.74639 0.25000 1.00000
Co21 Co 0.74639 0.35379 0.75000 1.00000
Co22 Co 0.44556 0.34021 0.25000 1.00000
Co23 Co 0.50681 0.54900 0.25000 1.00000
Co24 Co 0.14466 0.19645 0.75000 1.00000
Co25 Co 0.35379 0.60740 0.25000 1.00000
Co26 Co 0.19645 0.05179 0.25000 1.00000
Co27 Co 0.49319 0.45100 0.75000 1.00000
Co28 Co 0.10534 0.44556 0.75000 1.00000
Co29 Co 0.98757 0.91340 0.25000 1.00000
Co30 Co 0.15614 0.29396 0.25000 1.00000
Co31 Co 0.64778 0.00419 0.75000 1.00000
Co32 Co 0.70667 0.60574 0.75000 1.00000
Co33 Co 0.40609 0.20153 0.25000 1.00000
Co34 Co 0.89466 0.55444 0.25000 1.00000
Co35 Co 0.80355 0.94821 0.75000 1.00000
Co36 Co 0.10093 0.70667 0.25000 1.00000
Co37 Co 0.08660 0.07417 0.25000 1.00000
Co38 Co 0.04219 0.49319 0.25000 1.00000
Co39 Co 0.95781 0.50681 0.75000 1.00000
Co40 Co 0.70604 0.86219 0.25000 1.00000
Co41 Co 0.79847 0.20456 0.25000 1.00000
Co42 Co 0.69822 0.24440 0.25000 1.00000
Co43 Co 0.75560 0.45382 0.25000 1.00000
Co44 Co 0.45100 0.95781 0.25000 1.00000
Co45 Co 0.24440 0.54618 0.75000 1.00000
Co46 Co 0.34021 0.89466 0.75000 1.00000
Co47 Co 0.89907 0.29333 0.75000 1.00000
Co48 Co 0.64621 0.39260 0.75000 1.00000
Co49 Co 0.45382 0.69822 0.75000 1.00000
Co50 Co 0.20153 0.79544 0.75000 1.00000
Co51 Co 0.29333 0.39426 0.25000 1.00000
Co52 Co 0.59391 0.79847 0.75000 1.00000
Co53 Co 0.65979 0.10534 0.25000 1.00000
Co54 Co 0.84386 0.70604 0.75000 1.00000
Co55 Co 0.35222 0.99581 0.25000 1.00000
Co56 Co 0.60740 0.25361 0.75000 1.00000
Co57 Co 0.99581 0.64360 0.75000 1.00000
Co58 Co 0.64360 0.64778 0.25000 1.00000
Co59 Co 0.07417 0.98757 0.75000 1.00000
Co60 Co 0.20456 0.40609 0.75000 1.00000
Si1 Si 0.10319 0.93261 0.25000 1.00000
Si2 Si 0.61537 0.73966 0.25000 1.00000
Si3 Si 0.57149 0.98646 0.25000 1.00000
Si4 Si 0.42851 0.01354 0.75000 1.00000
Si5 Si 0.06739 0.17057 0.25000 1.00000
Si6 Si 0.33333 0.66667 0.75000 1.00000
Si7 Si 0.77798 0.26376 0.75000 1.00000
Si8 Si 0.82943 0.89681 0.25000 1.00000
Si9 Si 0.16412 0.52482 0.25000 1.00000
Si10 Si 0.58502 0.57149 0.75000 1.00000
Si11 Si 0.08241 0.76478 0.75000 1.00000
Si12 Si 0.23522 0.31763 0.75000 1.00000
Si13 Si 0.66667 0.33333 0.25000 1.00000
Si14 Si 0.26376 0.48577 0.25000 1.00000
Si15 Si 0.31763 0.08241 0.25000 1.00000
Si16 Si 0.26034 0.87571 0.25000 1.00000
Si17 Si 0.01354 0.58502 0.25000 1.00000
Si18 Si 0.76478 0.68237 0.25000 1.00000
Si19 Si 0.22202 0.73624 0.25000 1.00000
Si20 Si 0.68237 0.91759 0.75000 1.00000
Si21 Si 0.38463 0.26034 0.75000 1.00000
Si22 Si 0.87571 0.61537 0.75000 1.00000
Si23 Si 0.51423 0.77798 0.25000 1.00000
Si24 Si 0.93261 0.82943 0.75000 1.00000
Si25 Si 0.36070 0.83588 0.25000 1.00000
Si26 Si 0.91759 0.23522 0.25000 1.00000
Si27 Si 0.47518 0.63930 0.25000 1.00000
Si28 Si 0.17057 0.10319 0.75000 1.00000
Si29 Si 0.83588 0.47518 0.75000 1.00000
Si30 Si 0.41498 0.42851 0.25000 1.00000
Si31 Si 0.52482 0.36070 0.75000 1.00000
Si32 Si 0.89681 0.06739 0.75000 1.00000
Si33 Si 0.73966 0.12429 0.75000 1.00000
Si34 Si 0.48577 0.22202 0.75000 1.00000
Si35 Si 0.63930 0.16412 0.75000 1.00000
Si36 Si 0.98646 0.41498 0.75000 1.00000
Si37 Si 0.73624 0.51423 0.75000 1.00000
Si38 Si 0.12429 0.38463 0.25000 1.00000
