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Er7PdI12

Alexandria ALEX

Alex-ID: agm005807947 · 空间群: R-3 (#148)

基础信息

化学式
Er7PdI12
Alex-ID
agm005807947
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
752.29
ų
晶胞参数 a
9.7012
Å
晶胞参数 b
9.7012
Å
晶胞参数 c
9.7012
Å
α 角
107.38
°
β 角
107.38
°
γ 角
107.38
°

组成

元素组成(原子分数)
组成信息
化学式
Er7PdI12
Er
7.00 · 35.0%
Pd
1.00 · 5.0%
I
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0351
eV/atom
形成能
-1.1784
eV/atom
校正后总能量
-79.3025
eV
原始总能量
-79.3025
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1142
eV
费米能级态密度
5.3496
总磁矩
0.5754
μB

其他信息

原型 ID

AB7C12_48_spg148

分解产物

Er3Pd ErI3

计算时间

2023-07-16 04:58:43.349176

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: agm005807947).

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 agm005807947
data_agm005807947
_cell_length_a     9.70116
_cell_length_b     9.70116
_cell_length_c     9.70116
_cell_angle_alpha  107.38187
_cell_angle_beta   107.38187
_cell_angle_gamma  107.38187
_cell_volume       752.29397
_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
  Er1 Er 0.96931 0.69750 0.89896 1.00000
  Er2 Er 0.30250 0.10104 0.03069 1.00000
  Er3 Er 0.10104 0.03069 0.30250 1.00000
  Er4 Er 0.50000 0.50000 0.50000 1.00000
  Er5 Er 0.89896 0.96931 0.69750 1.00000
  Er6 Er 0.69750 0.89896 0.96931 1.00000
  Er7 Er 0.03069 0.30250 0.10104 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92619 0.32344 0.77655 1.00000
  I2 I 0.67656 0.22345 0.07381 1.00000
  I3 I 0.46963 0.15956 0.39122 1.00000
  I4 I 0.84044 0.60878 0.53037 1.00000
  I5 I 0.22345 0.07381 0.67656 1.00000
  I6 I 0.60878 0.53037 0.84044 1.00000
  I7 I 0.39122 0.46963 0.15956 1.00000
  I8 I 0.77655 0.92619 0.32344 1.00000
  I9 I 0.15956 0.39122 0.46963 1.00000
  I10 I 0.53037 0.84044 0.60878 1.00000
  I11 I 0.32344 0.77655 0.92619 1.00000
  I12 I 0.07381 0.67656 0.22345 1.00000
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