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ThZn7Co5

Alexandria ALEX

Alex-ID: agm003679906 · 空间群: Imm2 (#44)

基础信息

化学式
ThZn7Co5
Alex-ID
agm003679906
元素数
3
位点数
13
空间群
Imm2 (#44)
晶系
orthorhombic
体积
185.35
ų
晶胞参数 a
4.9349
Å
晶胞参数 b
6.5983
Å
晶胞参数 c
6.5983
Å
α 角
82.06
°
β 角
68.25
°
γ 角
68.25
°

组成

元素组成(原子分数)
组成信息
化学式
ThZn7Co5
Th
1.00 · 7.7%
Zn
7.00 · 53.8%
Co
5.00 · 38.5%

能量与稳定性

凸包上方能量
0.0265
eV/atom
形成能
-0.1215
eV/atom
校正后总能量
-53.5678
eV
原始总能量
-53.5678
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
10.0803
总磁矩
4.8161
μB

其他信息

原型 ID

AB5C7_7_spg44

分解产物

ThZn3Co2 Zn11Co2 Co

计算时间

2022-04-11 09:03:01.080453

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: agm003679906).

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 agm003679906
data_agm003679906
_cell_length_a     4.93486
_cell_length_b     6.59829
_cell_length_c     6.59829
_cell_angle_alpha  82.06103
_cell_angle_beta   68.24894
_cell_angle_gamma  68.24894
_cell_volume       185.34660
_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
  Th1 Th 0.02165 0.97811 0.97811 1.00000
  Zn1 Zn 0.66722 0.33410 0.33410 1.00000
  Zn2 Zn 0.35997 0.63992 0.63992 1.00000
  Zn3 Zn 0.98865 0.36173 0.65992 1.00000
  Zn4 Zn 0.98865 0.65992 0.36173 1.00000
  Zn5 Zn 0.27074 0.22971 0.22971 1.00000
  Zn6 Zn 0.49837 0.77976 0.22297 1.00000
  Zn7 Zn 0.49837 0.22297 0.77976 1.00000
  Co1 Co 0.49121 0.99930 0.51009 1.00000
  Co2 Co 0.99917 0.99942 0.51013 1.00000
  Co3 Co 0.49121 0.51009 0.99930 1.00000
  Co4 Co 0.99917 0.51013 0.99942 1.00000
  Co5 Co 0.72561 0.77483 0.77483 1.00000
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