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Er4CdOs

Alexandria ALEX

Alex-ID: agm005804785 · 空间群: F-43m (#216)

Alexandria Database API

基础信息

化学式
Er4CdOs
Alex-ID
agm005804785
元素数
3
位点数
24
空间群
F-43m (#216)
晶系
cubic
体积
617.30
ų
晶胞参数 a
9.5573
Å
晶胞参数 b
9.5573
Å
晶胞参数 c
9.5573
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
Er4CdOs
Er
16.00 · 66.7%
Cd
4.00 · 16.7%
Os
4.00 · 16.7%

能量与稳定性

凸包上方能量
0.0092
eV/atom
形成能
-0.2937
eV/atom
校正后总能量
-128.6670
eV
原始总能量
-128.6669
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
29.1160
总磁矩
0.0001
μB

其他信息

原型 ID

ABC4_183_spg216

分解产物

Er10Cd3Os Er3Os Er6Cd5Os

计算时间

2023-07-27 19:24:57.280114

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: agm005804785).

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 agm005804785
data_agm005804785
_cell_length_a     9.55734
_cell_length_b     9.55734
_cell_length_c     9.55733
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00001
_cell_angle_gamma  60.00001
_cell_volume       617.29914
_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 0.40352 0.40352 0.40352 1.00000
  Er2 Er 0.78943 0.40352 0.40352 1.00000
  Er3 Er 0.40352 0.78943 0.40352 1.00000
  Er4 Er 0.40352 0.40352 0.78943 1.00000
  Er5 Er 0.55966 0.55965 0.94034 1.00000
  Er6 Er 0.94035 0.94034 0.55965 1.00000
  Er7 Er 0.55966 0.94034 0.55965 1.00000
  Er8 Er 0.94035 0.55965 0.94034 1.00000
  Er9 Er 0.94035 0.55965 0.55965 1.00000
  Er10 Er 0.55966 0.94034 0.94034 1.00000
  Er11 Er 0.19186 0.19186 0.80814 1.00000
  Er12 Er 0.80814 0.80814 0.19186 1.00000
  Er13 Er 0.19186 0.80814 0.19186 1.00000
  Er14 Er 0.80814 0.19186 0.80814 1.00000
  Er15 Er 0.80814 0.19186 0.19186 1.00000
  Er16 Er 0.19186 0.80814 0.80814 1.00000
  Cd1 Cd 0.16946 0.16946 0.16946 1.00000
  Cd2 Cd 0.49163 0.16946 0.16946 1.00000
  Cd3 Cd 0.16946 0.49163 0.16946 1.00000
  Cd4 Cd 0.16946 0.16946 0.49163 1.00000
  Os1 Os 0.61074 0.61074 0.61074 1.00000
  Os2 Os 0.16779 0.61074 0.61074 1.00000
  Os3 Os 0.61074 0.16779 0.61074 1.00000
  Os4 Os 0.61074 0.61074 0.16779 1.00000
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