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Ce2Mn6Al19

Alexandria ALEX

Alex-ID: agm007936680 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ce2Mn6Al19
Alex-ID
agm007936680
元素数
3
位点数
54
空间群
C2/m (#12)
晶系
monoclinic
体积
880.48
ų
晶胞参数 a
10.9652
Å
晶胞参数 b
10.9652
Å
晶胞参数 c
8.0675
Å
α 角
79.16
°
β 角
79.16
°
γ 角
68.78
°

组成

元素组成（原子分数）
组成信息
化学式
Ce2Mn6Al19
Ce
4.00 · 7.4%
Mn
12.00 · 22.2%
Al
38.00 · 70.4%

能量与稳定性

凸包上方能量
0.0250
eV/atom
形成能
-0.2926
eV/atom
校正后总能量
-291.9020
eV
原始总能量
-291.9020
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
35.1471
总磁矩
12.1256
μB

其他信息

原型 ID

A2B6C19_2_spg12

分解产物

Ce(MnAl2)4 CeAl3 Mn4Al11

计算时间

2024-10-26 09:54:10.547064

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: agm007936680).

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 agm007936680
data_agm007936680
_cell_length_a     10.96524
_cell_length_b     10.96524
_cell_length_c     8.06751
_cell_angle_alpha  79.16147
_cell_angle_beta   79.16147
_cell_angle_gamma  68.78460
_cell_volume       880.47703
_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 0.28875 0.28875 0.73660 1.00000
  Ce2 Ce 0.71125 0.71125 0.26340 1.00000
  Ce3 Ce 0.29008 0.29008 0.22511 1.00000
  Ce4 Ce 0.70992 0.70992 0.77489 1.00000
  Mn1 Mn 0.92763 0.31559 0.80846 1.00000
  Mn2 Mn 0.68879 0.07778 0.67188 1.00000
  Mn3 Mn 0.56033 0.56033 0.09271 1.00000
  Mn4 Mn 0.31559 0.92763 0.80846 1.00000
  Mn5 Mn 0.92222 0.31121 0.32812 1.00000
  Mn6 Mn 0.43967 0.43967 0.90729 1.00000
  Mn7 Mn 0.43955 0.43955 0.40347 1.00000
  Mn8 Mn 0.31121 0.92222 0.32812 1.00000
  Mn9 Mn 0.07237 0.68441 0.19154 1.00000
  Mn10 Mn 0.07778 0.68879 0.67188 1.00000
  Mn11 Mn 0.56045 0.56045 0.59653 1.00000
  Mn12 Mn 0.68441 0.07237 0.19154 1.00000
  Al1 Al 0.85228 0.19769 0.63885 1.00000
  Al2 Al 0.18172 0.53620 0.94683 1.00000
  Al3 Al 0.57648 0.32031 0.15426 1.00000
  Al4 Al 0.47843 0.81888 0.55185 1.00000
  Al5 Al 0.50224 0.00151 0.75622 1.00000
  Al6 Al 0.99849 0.49776 0.24378 1.00000
  Al7 Al 0.83126 0.16874 0.00000 1.00000
  Al8 Al 0.89768 0.89768 0.18024 1.00000
  Al9 Al 0.10232 0.10232 0.81976 1.00000
  Al10 Al 0.90424 0.90424 0.66506 1.00000
  Al11 Al 0.32031 0.57648 0.15426 1.00000
  Al12 Al 0.46380 0.81828 0.05317 1.00000
  Al13 Al 0.09576 0.09576 0.33494 1.00000
  Al14 Al 0.16874 0.83126 0.00000 1.00000
  Al15 Al 0.67969 0.42352 0.84574 1.00000
  Al16 Al 0.92514 0.69982 0.46916 1.00000
  Al17 Al 0.30018 0.07486 0.53084 1.00000
  Al18 Al 0.14772 0.80231 0.36115 1.00000
  Al19 Al 0.06416 0.29022 0.03999 1.00000
  Al20 Al 0.70978 0.93584 0.96001 1.00000
  Al21 Al 0.53620 0.18172 0.94683 1.00000
  Al22 Al 0.19769 0.85228 0.63885 1.00000
  Al23 Al 0.07486 0.30018 0.53084 1.00000
  Al24 Al 0.57127 0.32252 0.64879 1.00000
  Al25 Al 0.29022 0.06416 0.03999 1.00000
  Al26 Al 0.52157 0.18112 0.44815 1.00000
  Al27 Al 0.69982 0.92514 0.46916 1.00000
  Al28 Al 0.32252 0.57127 0.64879 1.00000
  Al29 Al 0.42352 0.67969 0.84574 1.00000
  Al30 Al 0.42873 0.67748 0.35121 1.00000
  Al31 Al 0.93584 0.70978 0.96001 1.00000
  Al32 Al 0.80231 0.14772 0.36115 1.00000
  Al33 Al 0.81828 0.46380 0.05317 1.00000
  Al34 Al 0.18112 0.52157 0.44815 1.00000
  Al35 Al 0.81888 0.47843 0.55185 1.00000
  Al36 Al 0.00151 0.50224 0.75622 1.00000
  Al37 Al 0.67748 0.42873 0.35121 1.00000
  Al38 Al 0.49776 0.99849 0.24378 1.00000
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