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Ce3Zn2Tc7

Alexandria ALEX

Alex-ID: agm101764652 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ce3Zn2Tc7
Alex-ID
agm101764652
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
216.96
ų
晶胞参数 a
9.6882
Å
晶胞参数 b
9.6882
Å
晶胞参数 c
9.6882
Å
α 角
31.23
°
β 角
31.23
°
γ 角
31.23
°

组成

元素组成（原子分数）
组成信息
化学式
Ce3Zn2Tc7
Ce
3.00 · 25.0%
Zn
2.00 · 16.7%
Tc
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0595
eV/atom
形成能
-0.0760
eV/atom
校正后总能量
-93.8324
eV
原始总能量
-93.8324
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
17.4904
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_3_spg166

分解产物

Ce2ZnTc3 Ce2Zn3Tc Tc

计算时间

2025-05-17 17:16:34

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: agm101764652).

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 agm101764652
data_agm101764652
_cell_length_a     9.68816
_cell_length_b     9.68816
_cell_length_c     9.68816
_cell_angle_alpha  31.23237
_cell_angle_beta   31.23237
_cell_angle_gamma  31.23237
_cell_volume       216.95748
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.85695 0.85695 0.85695 1.00000
  Ce3 Ce 0.14305 0.14305 0.14305 1.00000
  Zn1 Zn 0.66602 0.66602 0.66602 1.00000
  Zn2 Zn 0.33398 0.33398 0.33398 1.00000
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
  Tc2 Tc 0.41789 0.41789 0.92301 1.00000
  Tc3 Tc 0.92301 0.41789 0.41789 1.00000
  Tc4 Tc 0.41789 0.92301 0.41789 1.00000
  Tc5 Tc 0.58211 0.58211 0.07699 1.00000
  Tc6 Tc 0.58211 0.07699 0.58211 1.00000
  Tc7 Tc 0.07699 0.58211 0.58211 1.00000
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