Al12Ru
Alexandria ALEXAlex-ID: agm005247402 · 空间群: P-43m (#215)
基础信息
化学式
Al12Ru
Alex-ID
agm005247402
元素数
2
位点数
52
空间群
P-43m (#215)
晶系
cubic
体积
857.21
ų
晶胞参数 a
9.4994
Å
晶胞参数 b
9.4994
Å
晶胞参数 c
9.4994
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
Al12Ru
Al
48.00 · 92.3%
Ru
4.00 · 7.7%
能量与稳定性
凸包上方能量
0.1319
eV/atom
形成能
-0.0504
eV/atom
校正后总能量
-219.5114
eV
原始总能量
-219.5114
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
20.0824
总磁矩
0.0000
μB
其他信息
原型 ID
AB12_7_spg215
分解产物
Al12Ru
计算时间
2023-05-18 10:52:43.514258
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: agm005247402).
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 agm005247402
data_agm005247402
_cell_length_a 9.49939
_cell_length_b 9.49939
_cell_length_c 9.49939
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 857.20894
_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 0.43946 0.20187 0.79813 1.00000
Al2 Al 0.20187 0.20187 0.56054 1.00000
Al3 Al 0.20187 0.43946 0.79813 1.00000
Al4 Al 0.43946 0.79813 0.20187 1.00000
Al5 Al 0.20187 0.79813 0.43946 1.00000
Al6 Al 0.20187 0.56054 0.20187 1.00000
Al7 Al 0.56054 0.20187 0.20187 1.00000
Al8 Al 0.79813 0.20187 0.43946 1.00000
Al9 Al 0.79813 0.43946 0.20187 1.00000
Al10 Al 0.56054 0.79813 0.79813 1.00000
Al11 Al 0.79813 0.79813 0.56054 1.00000
Al12 Al 0.79813 0.56054 0.79813 1.00000
Al13 Al 0.14038 0.14038 0.85962 1.00000
Al14 Al 0.14038 0.85962 0.14038 1.00000
Al15 Al 0.85962 0.14038 0.14038 1.00000
Al16 Al 0.85962 0.85962 0.85962 1.00000
Al17 Al 0.40014 0.40014 0.59986 1.00000
Al18 Al 0.40014 0.59986 0.40014 1.00000
Al19 Al 0.59986 0.40014 0.40014 1.00000
Al20 Al 0.59986 0.59986 0.59986 1.00000
Al21 Al 0.68669 0.68669 0.31331 1.00000
Al22 Al 0.68669 0.31331 0.68669 1.00000
Al23 Al 0.31331 0.68669 0.68669 1.00000
Al24 Al 0.31331 0.31331 0.31331 1.00000
Al25 Al 0.00000 0.00000 0.35305 1.00000
Al26 Al 0.00000 0.64695 0.00000 1.00000
Al27 Al 0.64695 0.00000 0.00000 1.00000
Al28 Al 0.00000 0.00000 0.64695 1.00000
Al29 Al 0.00000 0.35305 0.00000 1.00000
Al30 Al 0.35305 0.00000 0.00000 1.00000
Al31 Al 0.50000 0.50000 0.85668 1.00000
Al32 Al 0.50000 0.14332 0.50000 1.00000
Al33 Al 0.14332 0.50000 0.50000 1.00000
Al34 Al 0.50000 0.50000 0.14332 1.00000
Al35 Al 0.50000 0.85668 0.50000 1.00000
Al36 Al 0.85668 0.50000 0.50000 1.00000
Al37 Al 0.96988 0.68964 0.31036 1.00000
Al38 Al 0.68964 0.68964 0.03012 1.00000
Al39 Al 0.68964 0.96988 0.31036 1.00000
Al40 Al 0.96988 0.31036 0.68964 1.00000
Al41 Al 0.68964 0.31036 0.96988 1.00000
Al42 Al 0.68964 0.03012 0.68964 1.00000
Al43 Al 0.03012 0.68964 0.68964 1.00000
Al44 Al 0.31036 0.68964 0.96988 1.00000
Al45 Al 0.31036 0.96988 0.68964 1.00000
Al46 Al 0.03012 0.31036 0.31036 1.00000
Al47 Al 0.31036 0.31036 0.03012 1.00000
Al48 Al 0.31036 0.03012 0.31036 1.00000
Ru1 Ru 0.86628 0.86628 0.13372 1.00000
Ru2 Ru 0.86628 0.13372 0.86628 1.00000
Ru3 Ru 0.13372 0.86628 0.86628 1.00000
Ru4 Ru 0.13372 0.13372 0.13372 1.00000
