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La12CeY6

Alexandria ALEX

Alex-ID: agm006116786 · 空间群: R-3 (#148)

基础信息

化学式
La12CeY6
Alex-ID
agm006116786
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
671.68
ų
晶胞参数 a
9.7409
Å
晶胞参数 b
9.7409
Å
晶胞参数 c
9.7409
Å
α 角
110.88
°
β 角
110.88
°
γ 角
110.88
°

组成

元素组成(原子分数)
组成信息
化学式
La12CeY6
La
12.00 · 63.2%
Ce
1.00 · 5.3%
Y
6.00 · 31.6%

能量与稳定性

凸包上方能量
0.0413
eV/atom
形成能
0.0340
eV/atom
校正后总能量
-103.1963
eV
原始总能量
-103.1963
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
38.3376
总磁矩
1.8217
μB

其他信息

原型 ID

AB6C12_30_spg148

分解产物

La7Y Ce LaY2

计算时间

2023-08-30 04:08:30.535923

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: agm006116786).

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 agm006116786
data_agm006116786
_cell_length_a     9.74087
_cell_length_b     9.74087
_cell_length_c     9.74087
_cell_angle_alpha  110.88481
_cell_angle_beta   110.88481
_cell_angle_gamma  110.88481
_cell_volume       671.68473
_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
  La1 La 0.37026 0.05425 0.57958 1.00000
  La2 La 0.05425 0.57958 0.37026 1.00000
  La3 La 0.57958 0.37026 0.05425 1.00000
  La4 La 0.62974 0.94575 0.42042 1.00000
  La5 La 0.94575 0.42042 0.62974 1.00000
  La6 La 0.42042 0.62974 0.94575 1.00000
  La7 La 0.10278 0.15585 0.73994 1.00000
  La8 La 0.26006 0.89722 0.84415 1.00000
  La9 La 0.84415 0.26006 0.89722 1.00000
  La10 La 0.89722 0.84415 0.26006 1.00000
  La11 La 0.73994 0.10278 0.15585 1.00000
  La12 La 0.15585 0.73994 0.10278 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.21358 0.31640 0.46988 1.00000
  Y2 Y 0.68360 0.53012 0.78642 1.00000
  Y3 Y 0.53012 0.78642 0.68360 1.00000
  Y4 Y 0.78642 0.68360 0.53012 1.00000
  Y5 Y 0.31640 0.46988 0.21358 1.00000
  Y6 Y 0.46988 0.21358 0.31640 1.00000
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