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Li2Ce5Au12

Alexandria ALEX

Alex-ID: agm005685280 · 空间群: C2/m (#12)

基础信息

化学式
Li2Ce5Au12
Alex-ID
agm005685280
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
418.01
ų
晶胞参数 a
7.1161
Å
晶胞参数 b
7.6505
Å
晶胞参数 c
8.5816
Å
α 角
63.53
°
β 角
88.41
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Li2Ce5Au12
Li
2.00 · 10.5%
Ce
5.00 · 26.3%
Au
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.1068
eV/atom
形成能
-0.5529
eV/atom
校正后总能量
-83.3296
eV
原始总能量
-83.3295
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0039
eV
费米能级态密度
36.7830
总磁矩
5.0167
μB

其他信息

原型 ID

A2B5C12_275_spg12

分解产物

Li2CeAu4 CeAu2

计算时间

2023-06-26 01:46:42.233761

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: agm005685280).

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 agm005685280
data_agm005685280
_cell_length_a     7.11613
_cell_length_b     7.65047
_cell_length_c     8.58160
_cell_angle_alpha  63.52874
_cell_angle_beta   88.40629
_cell_angle_gamma  90.00001
_cell_volume       418.01339
_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
  Li1 Li 0.00000 0.72567 1.00000 1.00000
  Li2 Li 1.00000 0.27433 0.00000 1.00000
  Ce1 Ce 0.57624 0.75261 0.49478 1.00000
  Ce2 Ce 0.03454 0.69769 0.60463 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Ce4 Ce 0.96546 0.30231 0.39537 1.00000
  Ce5 Ce 0.42376 0.24739 0.50522 1.00000
  Au1 Au 0.09492 0.10484 0.79032 1.00000
  Au2 Au 0.75041 0.34068 0.69588 1.00000
  Au3 Au 0.75041 0.96344 0.69588 1.00000
  Au4 Au 0.34502 0.41181 0.78457 1.00000
  Au5 Au 0.34502 0.80363 0.78457 1.00000
  Au6 Au 0.71508 0.55049 0.89902 1.00000
  Au7 Au 0.28492 0.44951 0.10098 1.00000
  Au8 Au 0.65498 0.58819 0.21543 1.00000
  Au9 Au 0.65498 0.19637 0.21543 1.00000
  Au10 Au 0.24959 0.65932 0.30412 1.00000
  Au11 Au 0.24959 0.03656 0.30412 1.00000
  Au12 Au 0.90508 0.89516 0.20968 1.00000
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