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Er3Tl3Cd2

Alexandria ALEX

Alex-ID: agm009273152 · 空间群: Immm (#71)

基础信息

化学式
Er3Tl3Cd2
Alex-ID
agm009273152
元素数
3
位点数
8
空间群
Immm (#71)
晶系
orthorhombic
体积
208.82
ų
晶胞参数 a
10.7944
Å
晶胞参数 b
10.7944
Å
晶胞参数 c
10.7944
Å
α 角
158.63
°
β 角
152.86
°
γ 角
34.80
°

组成

元素组成(原子分数)
组成信息
化学式
Er3Tl3Cd2
Er
3.00 · 37.5%
Tl
3.00 · 37.5%
Cd
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0746
eV/atom
形成能
-0.2034
eV/atom
校正后总能量
-24.2621
eV
原始总能量
-24.2621
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0238
eV
费米能级态密度
5.5473
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_1478_spg71

分解产物

ErTl2 ErTl ErCd2

计算时间

2024-05-09 12:36:29.176404

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: agm009273152).

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 agm009273152
data_agm009273152
_cell_length_a     10.79444
_cell_length_b     10.79444
_cell_length_c     10.79444
_cell_angle_alpha  158.63476
_cell_angle_beta   152.85869
_cell_angle_gamma  34.79881
_cell_volume       208.81689
_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 0.37042 0.37042 0.00000 1.00000
  Er2 Er 0.62958 0.62958 0.00000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.87142 0.87142 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Tl3 Tl 0.12858 0.12858 0.00000 1.00000
  Cd1 Cd 0.75096 0.25096 0.50000 1.00000
  Cd2 Cd 0.24904 0.74904 0.50000 1.00000
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