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Er3MgCd3

Alexandria ALEX

Alex-ID: agm005991041 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Er3MgCd3
Alex-ID
agm005991041
元素数
3
位点数
14
空间群
Cmmm (#65)
晶系
orthorhombic
体积
374.97
ų
晶胞参数 a
7.3996
Å
晶胞参数 b
7.3996
Å
晶胞参数 c
6.8502
Å
α 角
89.97
°
β 角
89.97
°
γ 角
91.35
°

组成

元素组成（原子分数）
组成信息
化学式
Er3MgCd3
Er
6.00 · 42.9%
Mg
2.00 · 14.3%
Cd
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1542
eV/atom
形成能
-0.1219
eV/atom
校正后总能量
-37.8141
eV
原始总能量
-37.8141
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0073
eV
费米能级态密度
10.3969
总磁矩
0.6388
μB

其他信息

原型 ID

AB3C3_294_spg65

分解产物

ErMgCd ErCd

计算时间

2023-08-06 07:35:06.673205

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: agm005991041).

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 agm005991041
data_agm005991041
_cell_length_a     7.39956
_cell_length_b     7.39956
_cell_length_c     6.85016
_cell_angle_alpha  89.97172
_cell_angle_beta   89.97172
_cell_angle_gamma  91.34801
_cell_volume       374.96636
_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 0.00066 0.00066 0.75084 1.00000
  Er2 Er 0.49903 0.00092 0.25038 1.00000
  Er3 Er 0.00092 0.49903 0.25038 1.00000
  Er4 Er 0.50097 0.99908 0.74962 1.00000
  Er5 Er 0.99908 0.50097 0.74962 1.00000
  Er6 Er 0.99934 0.99934 0.24916 1.00000
  Mg1 Mg 0.32845 0.32845 0.99750 1.00000
  Mg2 Mg 0.67155 0.67155 0.00250 1.00000
  Cd1 Cd 0.28594 0.28594 0.50130 1.00000
  Cd2 Cd 0.28660 0.71340 0.50000 1.00000
  Cd3 Cd 0.71340 0.28660 0.50000 1.00000
  Cd4 Cd 0.26130 0.73870 0.00000 1.00000
  Cd5 Cd 0.73870 0.26130 1.00000 1.00000
  Cd6 Cd 0.71406 0.71406 0.49870 1.00000
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