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La3Ce2PrY6

Alexandria ALEX

Alex-ID: agm004631376 · 空间群: C2/m (#12)

基础信息

化学式
La3Ce2PrY6
Alex-ID
agm004631376
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
400.39
ų
晶胞参数 a
6.2867
Å
晶胞参数 b
6.2867
Å
晶胞参数 c
11.8859
Å
α 角
95.06
°
β 角
95.06
°
γ 角
120.01
°

组成

元素组成(原子分数)
组成信息
化学式
La3Ce2PrY6
La
3.00 · 25.0%
Ce
2.00 · 16.7%
Pr
1.00 · 8.3%
Y
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0568
eV/atom
形成能
0.0462
eV/atom
校正后总能量
-69.6584
eV
原始总能量
-69.6584
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
21.3596
总磁矩
1.9981
μB

其他信息

原型 ID

AB2C3D6_178_spg12

分解产物

LaY2 La3Pr5 Ce PrY2

计算时间

2022-06-30 20:54:09.459869

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: agm004631376).

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 agm004631376
data_agm004631376
_cell_length_a     6.28669
_cell_length_b     6.28669
_cell_length_c     11.88589
_cell_angle_alpha  95.06021
_cell_angle_beta   95.06021
_cell_angle_gamma  120.01315
_cell_volume       400.38800
_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 0.16585 0.83415 0.50000 1.00000
  La2 La 0.83415 0.16585 0.50000 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.33331 0.66669 0.00000 1.00000
  Ce2 Ce 0.66669 0.33331 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.91826 0.58270 0.75479 1.00000
  Y2 Y 0.74612 0.74612 0.24514 1.00000
  Y3 Y 0.08174 0.41730 0.24521 1.00000
  Y4 Y 0.58270 0.91826 0.75479 1.00000
  Y5 Y 0.25388 0.25388 0.75486 1.00000
  Y6 Y 0.41730 0.08174 0.24521 1.00000
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