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Sm2ErPd9

Alexandria ALEX

Alex-ID: agm005889092 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Sm2ErPd9
Alex-ID
agm005889092
元素数
3
位点数
12
空间群
P4/mmm (#123)
晶系
tetragonal
体积
214.57
ų
晶胞参数 a
4.1551
Å
晶胞参数 b
4.1551
Å
晶胞参数 c
12.4281
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sm2ErPd9
Sm
2.00 · 16.7%
Er
1.00 · 8.3%
Pd
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0083
eV/atom
形成能
-0.8337
eV/atom
校正后总能量
-70.7497
eV
原始总能量
-70.7497
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
8.7556
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C9_10_spg123

分解产物

Sm4ErPd15 SmErPd6

计算时间

2023-07-24 12:56:55.271546

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: agm005889092).

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 agm005889092
data_agm005889092
_cell_length_a     4.15510
_cell_length_b     4.15510
_cell_length_c     12.42807
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.56916
_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
  Sm1 Sm 0.00000 0.00000 0.33049 1.00000
  Sm2 Sm 0.00000 0.00000 0.66951 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.33203 1.00000
  Pd3 Pd 0.50000 0.50000 0.66797 1.00000
  Pd4 Pd 0.50000 0.00000 0.16216 1.00000
  Pd5 Pd 0.50000 0.00000 0.50000 1.00000
  Pd6 Pd 0.50000 0.00000 0.83784 1.00000
  Pd7 Pd 0.00000 0.50000 0.16216 1.00000
  Pd8 Pd 0.00000 0.50000 0.50000 1.00000
  Pd9 Pd 0.00000 0.50000 0.83784 1.00000
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