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Ce2Al19Ru6

Alexandria ALEX

Alex-ID: agm007936699 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ce2Al19Ru6
Alex-ID
agm007936699
元素数
3
位点数
54
空间群
C2/m (#12)
晶系
monoclinic
体积
919.07
ų
晶胞参数 a
11.0452
Å
晶胞参数 b
11.0452
Å
晶胞参数 c
8.3406
Å
α 角
78.82
°
β 角
78.82
°
γ 角
68.30
°

组成

元素组成（原子分数）
组成信息
化学式
Ce2Al19Ru6
Ce
4.00 · 7.4%
Al
38.00 · 70.4%
Ru
12.00 · 22.2%

能量与稳定性

凸包上方能量
0.0343
eV/atom
形成能
-0.5780
eV/atom
校正后总能量
-308.5883
eV
原始总能量
-308.5883
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0378
eV
费米能级态密度
22.4352
总磁矩
0.0409
μB

其他信息

原型 ID

A2B6C19_2_spg12

分解产物

Ce2Al14Ru3 Ce3(Al3Ru)4 Al2Ru

计算时间

2024-09-25 12:14:51.458134

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: agm007936699).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm007936699
data_agm007936699
_cell_length_a     11.04520
_cell_length_b     11.04520
_cell_length_c     8.34061
_cell_angle_alpha  78.81805
_cell_angle_beta   78.81805
_cell_angle_gamma  68.29614
_cell_volume       919.06876
_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
  Ce1 Ce 0.71501 0.71501 0.26100 1.00000
  Ce2 Ce 0.28499 0.28499 0.73900 1.00000
  Ce3 Ce 0.71303 0.71303 0.77439 1.00000
  Ce4 Ce 0.28697 0.28697 0.22561 1.00000
  Al1 Al 0.79708 0.14952 0.36520 1.00000
  Al2 Al 0.46273 0.81667 0.05550 1.00000
  Al3 Al 0.67311 0.43233 0.84614 1.00000
  Al4 Al 0.18174 0.51813 0.44965 1.00000
  Al5 Al 0.99845 0.49635 0.24032 1.00000
  Al6 Al 0.50365 0.00155 0.75968 1.00000
  Al7 Al 0.83553 0.16447 0.00000 1.00000
  Al8 Al 0.09843 0.09843 0.82290 1.00000
  Al9 Al 0.90157 0.90157 0.17710 1.00000
  Al10 Al 0.09172 0.09172 0.33601 1.00000
  Al11 Al 0.43233 0.67311 0.84614 1.00000
  Al12 Al 0.18333 0.53727 0.94450 1.00000
  Al13 Al 0.90828 0.90828 0.66399 1.00000
  Al14 Al 0.16447 0.83553 0.00000 1.00000
  Al15 Al 0.56767 0.32689 0.15386 1.00000
  Al16 Al 0.29928 0.07339 0.53040 1.00000
  Al17 Al 0.92661 0.70072 0.46960 1.00000
  Al18 Al 0.20292 0.85048 0.63480 1.00000
  Al19 Al 0.71334 0.93783 0.95772 1.00000
  Al20 Al 0.06217 0.28666 0.04228 1.00000
  Al21 Al 0.81667 0.46273 0.05550 1.00000
  Al22 Al 0.14952 0.79708 0.36520 1.00000
  Al23 Al 0.70072 0.92661 0.46960 1.00000
  Al24 Al 0.67189 0.43679 0.35047 1.00000
  Al25 Al 0.93783 0.71334 0.95772 1.00000
  Al26 Al 0.81826 0.48187 0.55035 1.00000
  Al27 Al 0.07339 0.29928 0.53040 1.00000
  Al28 Al 0.43679 0.67189 0.35047 1.00000
  Al29 Al 0.32689 0.56767 0.15386 1.00000
  Al30 Al 0.32811 0.56321 0.64953 1.00000
  Al31 Al 0.28666 0.06217 0.04228 1.00000
  Al32 Al 0.85048 0.20292 0.63480 1.00000
  Al33 Al 0.53727 0.18333 0.94450 1.00000
  Al34 Al 0.48187 0.81826 0.55035 1.00000
  Al35 Al 0.51813 0.18174 0.44965 1.00000
  Al36 Al 0.49635 0.99845 0.24032 1.00000
  Al37 Al 0.56321 0.32811 0.64953 1.00000
  Al38 Al 0.00155 0.50365 0.75968 1.00000
  Ru1 Ru 0.68031 0.07527 0.19079 1.00000
  Ru2 Ru 0.91970 0.31271 0.32826 1.00000
  Ru3 Ru 0.43501 0.43501 0.90869 1.00000
  Ru4 Ru 0.07527 0.68031 0.19079 1.00000
  Ru5 Ru 0.68729 0.08030 0.67174 1.00000
  Ru6 Ru 0.56499 0.56499 0.09131 1.00000
  Ru7 Ru 0.56433 0.56433 0.59383 1.00000
  Ru8 Ru 0.08030 0.68729 0.67174 1.00000
  Ru9 Ru 0.31969 0.92473 0.80921 1.00000
  Ru10 Ru 0.31271 0.91970 0.32826 1.00000
  Ru11 Ru 0.43567 0.43567 0.40617 1.00000
  Ru12 Ru 0.92473 0.31969 0.80921 1.00000
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