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Er4ZnPd

Alexandria ALEX

Alex-ID: agm005869596 · 空间群: F-43m (#216)

Alexandria Database API

基础信息

化学式
Er4ZnPd
Alex-ID
agm005869596
元素数
3
位点数
24
空间群
F-43m (#216)
晶系
cubic
体积
596.37
ų
晶胞参数 a
9.4481
Å
晶胞参数 b
9.4481
Å
晶胞参数 c
9.4481
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Er4ZnPd
Er
16.00 · 66.7%
Zn
4.00 · 16.7%
Pd
4.00 · 16.7%

能量与稳定性

凸包上方能量
0.0015
eV/atom
形成能
-0.4422
eV/atom
校正后总能量
-109.5028
eV
原始总能量
-109.5028
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1449
eV
费米能级态密度
20.2933
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_183_spg216

分解产物

Er3Zn2Pd Er3Pd Er2Zn

计算时间

2023-07-31 16:48:22.926502

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: agm005869596).

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 agm005869596
data_agm005869596
_cell_length_a     9.44810
_cell_length_b     9.44810
_cell_length_c     9.44810
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00001
_cell_angle_gamma  60.00001
_cell_volume       596.37391
_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 0.38755 0.38755 0.38755 1.00000
  Er2 Er 0.83735 0.38755 0.38755 1.00000
  Er3 Er 0.38755 0.83735 0.38755 1.00000
  Er4 Er 0.38755 0.38755 0.83735 1.00000
  Er5 Er 0.56070 0.56070 0.93930 1.00000
  Er6 Er 0.93930 0.93930 0.56070 1.00000
  Er7 Er 0.56070 0.93930 0.56070 1.00000
  Er8 Er 0.93930 0.56070 0.93930 1.00000
  Er9 Er 0.93930 0.56070 0.56070 1.00000
  Er10 Er 0.56070 0.93930 0.93930 1.00000
  Er11 Er 0.18424 0.18424 0.81576 1.00000
  Er12 Er 0.81576 0.81576 0.18424 1.00000
  Er13 Er 0.18424 0.81576 0.18424 1.00000
  Er14 Er 0.81576 0.18424 0.81576 1.00000
  Er15 Er 0.81576 0.18424 0.18424 1.00000
  Er16 Er 0.18424 0.81576 0.81576 1.00000
  Zn1 Zn 0.16700 0.16700 0.16700 1.00000
  Zn2 Zn 0.49901 0.16700 0.16700 1.00000
  Zn3 Zn 0.16700 0.49901 0.16700 1.00000
  Zn4 Zn 0.16700 0.16700 0.49901 1.00000
  Pd1 Pd 0.60192 0.60192 0.60192 1.00000
  Pd2 Pd 0.19423 0.60192 0.60192 1.00000
  Pd3 Pd 0.60192 0.19423 0.60192 1.00000
  Pd4 Pd 0.60192 0.60192 0.19423 1.00000
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