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Er6CuTc2

Alexandria ALEX

Alex-ID: agm005802131 · 空间群: Immm (#71)

基础信息

化学式
Er6CuTc2
Alex-ID
agm005802131
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
442.48
ų
晶胞参数 a
8.3239
Å
晶胞参数 b
8.3239
Å
晶胞参数 c
8.3239
Å
α 角
105.66
°
β 角
111.87
°
γ 角
110.95
°

组成

元素组成(原子分数)
组成信息
化学式
Er6CuTc2
Er
12.00 · 66.7%
Cu
2.00 · 11.1%
Tc
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0719
eV/atom
形成能
-0.0979
eV/atom
校正后总能量
-106.3006
eV
原始总能量
-106.3006
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0044
eV
费米能级态密度
19.6472
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_1148_spg71

分解产物

Er3Tc ErCu ErTc2

计算时间

2023-07-07 03:12:37.000492

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: agm005802131).

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 agm005802131
data_agm005802131
_cell_length_a     8.32388
_cell_length_b     8.32388
_cell_length_c     8.32388
_cell_angle_alpha  105.65957
_cell_angle_beta   111.87337
_cell_angle_gamma  110.94811
_cell_volume       442.47931
_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 0.55433 0.73379 0.82054 1.00000
  Er2 Er 0.44567 0.26620 0.17946 1.00000
  Er3 Er 0.08674 0.26621 0.82054 1.00000
  Er4 Er 0.91326 0.73380 0.17946 1.00000
  Er5 Er 0.80591 0.74571 0.55162 1.00000
  Er6 Er 0.19409 0.25430 0.44838 1.00000
  Er7 Er 0.19409 0.74571 0.93979 1.00000
  Er8 Er 0.80591 0.25430 0.06021 1.00000
  Er9 Er 0.68778 0.35390 0.66612 1.00000
  Er10 Er 0.31222 0.64610 0.33388 1.00000
  Er11 Er 0.31222 0.97834 0.66612 1.00000
  Er12 Er 0.68778 0.02166 0.33388 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.50000 0.38467 0.88467 1.00000
  Tc2 Tc 0.50000 0.61533 0.11533 1.00000
  Tc3 Tc 0.68162 0.00000 0.68162 1.00000
  Tc4 Tc 0.31838 1.00000 0.31838 1.00000
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