导航

HEAS Data Platform · 材料科学计算数据库

Er4Cd2InAg

Alexandria ALEX

Alex-ID: agm004794271 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Er4Cd2InAg
Alex-ID
agm004794271
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
201.16
ų
晶胞参数 a
5.2210
Å
晶胞参数 b
5.2210
Å
晶胞参数 c
9.0386
Å
α 角
73.21
°
β 角
73.21
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Er4Cd2InAg
Er
4.00 · 50.0%
Cd
2.00 · 25.0%
In
1.00 · 12.5%
Ag
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0111
eV/atom
形成能
-0.3442
eV/atom
校正后总能量
-28.4730
eV
原始总能量
-28.4730
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0076
eV
费米能级态密度
5.9537
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_337_spg166

分解产物

Er6InAg5 Er2InAg Er4Cd3In

计算时间

2022-07-12 07:08:00.319151

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: agm004794271).

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 agm004794271
data_agm004794271
_cell_length_a     5.22104
_cell_length_b     5.22104
_cell_length_c     9.03857
_cell_angle_alpha  73.21269
_cell_angle_beta   73.21269
_cell_angle_gamma  60.00000
_cell_volume       201.15958
_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 0.37769 0.37769 0.86692 1.00000
  Er2 Er 0.87272 0.87272 0.38183 1.00000
  Er3 Er 0.12728 0.12728 0.61817 1.00000
  Er4 Er 0.62231 0.62231 0.13308 1.00000
  Cd1 Cd 0.74894 0.74894 0.75317 1.00000
  Cd2 Cd 0.25106 0.25106 0.24683 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
获取直接链接