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LaPm(YCd2)2

Alexandria ALEX

Alex-ID: agm035871908 · 空间群: R-3m (#166)

基础信息

化学式
LaPm(YCd2)2
Alex-ID
agm035871908
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
223.39
ų
晶胞参数 a
9.3549
Å
晶胞参数 b
9.3549
Å
晶胞参数 c
9.3549
Å
α 角
33.60
°
β 角
33.60
°
γ 角
33.60
°

组成

元素组成(原子分数)
组成信息
化学式
LaPm(YCd2)2
La
1.00 · 12.5%
Pm
1.00 · 12.5%
Y
2.00 · 25.0%
Cd
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0142
eV/atom
形成能
-0.3220
eV/atom
校正后总能量
-28.8745
eV
原始总能量
-28.8745
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0118
eV
费米能级态密度
11.0668
总磁矩
1.1468
μB

其他信息

原型 ID

ABC2D4_43_spg5

分解产物

PmCd LaCd YCd

计算时间

2025-03-07 20:56:02

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: agm035871908).

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 agm035871908
data_agm035871908
_cell_length_a     9.35492
_cell_length_b     9.35492
_cell_length_c     9.35492
_cell_angle_alpha  33.60436
_cell_angle_beta   33.60436
_cell_angle_gamma  33.60436
_cell_volume       223.38913
_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 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.25069 0.25069 0.25069 1.00000
  Y2 Y 0.74931 0.74931 0.74931 1.00000
  Cd1 Cd 0.62613 0.62613 0.62613 1.00000
  Cd2 Cd 0.12349 0.12349 0.12349 1.00000
  Cd3 Cd 0.87651 0.87651 0.87651 1.00000
  Cd4 Cd 0.37387 0.37387 0.37387 1.00000
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