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Er4CdAu

Alexandria ALEX

Alex-ID: agm003744591 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
Er4CdAu
Alex-ID
agm003744591
元素数
3
位点数
12
空间群
P2_1/c (#14)
晶系
monoclinic
体积
365.23
ų
晶胞参数 a
6.8919
Å
晶胞参数 b
7.3233
Å
晶胞参数 c
7.2589
Å
α 角
90.00
°
β 角
94.52
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Er4CdAu
Er
8.00 · 66.7%
Cd
2.00 · 16.7%
Au
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2911
eV/atom
形成能
-0.1444
eV/atom
校正后总能量
-46.6376
eV
原始总能量
-46.6376
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
18.4527
总磁矩
0.0001
μB

其他信息

原型 ID

ABC4_1180_spg14

分解产物

Er2Cd Er2Au

计算时间

2022-04-18 08:48:39.582204

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: agm003744591).

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 agm003744591
data_agm003744591
_cell_length_a     6.89186
_cell_length_b     7.32332
_cell_length_c     7.25893
_cell_angle_alpha  90.00000
_cell_angle_beta   94.51653
_cell_angle_gamma  90.00000
_cell_volume       365.23027
_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 0.88770 0.64868 0.16033 1.00000
  Er2 Er 0.61230 0.14868 0.83967 1.00000
  Er3 Er 0.32044 0.33287 0.33702 1.00000
  Er4 Er 0.17956 0.83287 0.66298 1.00000
  Er5 Er 0.11230 0.35132 0.83967 1.00000
  Er6 Er 0.38770 0.85132 0.16033 1.00000
  Er7 Er 0.67956 0.66713 0.66298 1.00000
  Er8 Er 0.82044 0.16713 0.33702 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.50000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.50000 0.50000 1.00000
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