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La12ErCd6

Alexandria ALEX

Alex-ID: agm003689367 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
La12ErCd6
Alex-ID
agm003689367
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
599.81
ų
晶胞参数 a
8.4357
Å
晶胞参数 b
8.4357
Å
晶胞参数 c
8.4357
Å
α 角
88.65
°
β 角
88.65
°
γ 角
88.65
°

组成

元素组成（原子分数）
组成信息
化学式
La12ErCd6
La
12.00 · 63.2%
Er
1.00 · 5.3%
Cd
6.00 · 31.6%

能量与稳定性

凸包上方能量
0.0723
eV/atom
形成能
-0.1346
eV/atom
校正后总能量
-71.7900
eV
原始总能量
-71.7900
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
26.2748
总磁矩
-0.0011
μB

其他信息

原型 ID

AB6C12_24_spg148

分解产物

La7Er LaEr2 LaCd

计算时间

2022-04-28 09:15:15.261837

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: agm003689367).

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 agm003689367
data_agm003689367
_cell_length_a     8.43574
_cell_length_b     8.43574
_cell_length_c     8.43574
_cell_angle_alpha  88.65334
_cell_angle_beta   88.65334
_cell_angle_gamma  88.65334
_cell_volume       599.81290
_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 0.81452 0.53515 0.43419 1.00000
  La2 La 0.43419 0.81452 0.53515 1.00000
  La3 La 0.53515 0.43419 0.81452 1.00000
  La4 La 0.18548 0.46485 0.56581 1.00000
  La5 La 0.56581 0.18548 0.46485 1.00000
  La6 La 0.46485 0.56581 0.18548 1.00000
  La7 La 0.04981 0.15687 0.39159 1.00000
  La8 La 0.84313 0.60841 0.95019 1.00000
  La9 La 0.60841 0.95019 0.84313 1.00000
  La10 La 0.95019 0.84313 0.60841 1.00000
  La11 La 0.15687 0.39159 0.04981 1.00000
  La12 La 0.39159 0.04981 0.15687 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.74178 0.88563 0.25012 1.00000
  Cd2 Cd 0.74988 0.25822 0.11437 1.00000
  Cd3 Cd 0.11437 0.74988 0.25822 1.00000
  Cd4 Cd 0.25822 0.11437 0.74988 1.00000
  Cd5 Cd 0.25012 0.74178 0.88563 1.00000
  Cd6 Cd 0.88563 0.25012 0.74178 1.00000
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