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Ce6Tc2Ir

Alexandria ALEX

Alex-ID: agm005806387 · 空间群: Immm (#71)

基础信息

化学式
Ce6Tc2Ir
Alex-ID
agm005806387
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
422.86
ų
晶胞参数 a
8.2473
Å
晶胞参数 b
8.2473
Å
晶胞参数 c
8.2473
Å
α 角
100.57
°
β 角
111.20
°
γ 角
117.07
°

组成

元素组成(原子分数)
组成信息
化学式
Ce6Tc2Ir
Ce
12.00 · 66.7%
Tc
4.00 · 22.2%
Ir
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0783
eV/atom
形成能
-0.1942
eV/atom
校正后总能量
-133.8872
eV
原始总能量
-133.8872
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0029
eV
费米能级态密度
40.7565
总磁矩
1.3030
μB

其他信息

原型 ID

AB2C6_712_spg71

分解产物

Ce5Ir3 Ce7Ir3 Ce2Tc

计算时间

2023-07-10 12:44:54.756009

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: agm005806387).

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 agm005806387
data_agm005806387
_cell_length_a     8.24731
_cell_length_b     8.24731
_cell_length_c     8.24731
_cell_angle_alpha  100.56586
_cell_angle_beta   111.19534
_cell_angle_gamma  117.07047
_cell_volume       422.85676
_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
  Ce1 Ce 0.52999 0.70962 0.82036 1.00000
  Ce2 Ce 0.47001 0.29038 0.17964 1.00000
  Ce3 Ce 0.11074 0.29038 0.82036 1.00000
  Ce4 Ce 0.88926 0.70962 0.17964 1.00000
  Ce5 Ce 0.81231 0.75973 0.57204 1.00000
  Ce6 Ce 0.18769 0.24027 0.42796 1.00000
  Ce7 Ce 0.18769 0.75973 0.94742 1.00000
  Ce8 Ce 0.81231 0.24027 0.05258 1.00000
  Ce9 Ce 0.71267 0.37483 0.66216 1.00000
  Ce10 Ce 0.28733 0.62517 0.33784 1.00000
  Ce11 Ce 0.28733 0.94949 0.66216 1.00000
  Ce12 Ce 0.71267 0.05051 0.33784 1.00000
  Tc1 Tc 0.50000 0.35775 0.85775 1.00000
  Tc2 Tc 0.50000 0.64224 0.14225 1.00000
  Tc3 Tc 0.67218 1.00000 0.67218 1.00000
  Tc4 Tc 0.32782 0.00000 0.32782 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
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