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La2Ce(PrAs2)3

Alexandria ALEX

Alex-ID: agm033136594 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
La2Ce(PrAs2)3
Alex-ID
agm033136594
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
341.38
ų
晶胞参数 a
9.6490
Å
晶胞参数 b
9.6490
Å
晶胞参数 c
8.6388
Å
α 角
77.00
°
β 角
103.00
°
γ 角
154.14
°

组成

元素组成（原子分数）
组成信息
化学式
La2Ce(PrAs2)3
La
2.00 · 16.7%
Ce
1.00 · 8.3%
Pr
3.00 · 25.0%
As
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0025
eV/atom
形成能
-1.5155
eV/atom
校正后总能量
-76.2240
eV
原始总能量
-76.2240
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0082
eV
费米能级态密度
6.0473
总磁矩
0.5685
μB

其他信息

原型 ID

AB2C3D6_498_spg12

分解产物

La3Ce(PrAs3)2 CePr5As6

计算时间

2024-12-04 19:34:34

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: agm033136594).

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 agm033136594
data_agm033136594
_cell_length_a     9.64899
_cell_length_b     9.64899
_cell_length_c     8.63876
_cell_angle_alpha  76.99694
_cell_angle_beta   103.00306
_cell_angle_gamma  154.13667
_cell_volume       341.37620
_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 0.83280 0.16720 0.16775 1.00000
  La2 La 0.16720 0.83280 0.83225 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.16673 0.83327 0.33452 1.00000
  Pr3 Pr 0.83327 0.16673 0.66548 1.00000
  As1 As 0.66331 0.33669 0.08269 1.00000
  As2 As 0.66642 0.33358 0.58206 1.00000
  As3 As 0.33669 0.66331 0.91731 1.00000
  As4 As 0.99975 0.00025 0.75613 1.00000
  As5 As 0.00025 0.99975 0.24387 1.00000
  As6 As 0.33358 0.66642 0.41794 1.00000
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