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Ce3NbTc8

Alexandria ALEX

Alex-ID: agm050797802 · 空间群: R3m (#160)

基础信息

化学式
Ce3NbTc8
Alex-ID
agm050797802
元素数
3
位点数
12
空间群
R3m (#160)
晶系
trigonal
体积
218.42
ų
晶胞参数 a
8.7852
Å
晶胞参数 b
8.7852
Å
晶胞参数 c
8.7852
Å
α 角
36.85
°
β 角
36.85
°
γ 角
36.85
°

组成

元素组成(原子分数)
组成信息
化学式
Ce3NbTc8
Ce
3.00 · 25.0%
Nb
1.00 · 8.3%
Tc
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1286
eV/atom
形成能
-0.0114
eV/atom
校正后总能量
-110.9365
eV
原始总能量
-110.9365
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
17.6367
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_29_spg160

分解产物

NbTc Tc CeTc2

计算时间

2024-10-14 19:39:28.462046

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: agm050797802).

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 agm050797802
data_agm050797802
_cell_length_a     8.78520
_cell_length_b     8.78520
_cell_length_c     8.78520
_cell_angle_alpha  36.84686
_cell_angle_beta   36.84686
_cell_angle_gamma  36.84686
_cell_volume       218.41745
_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 0.62448 0.62448 0.62448 1.00000
  Ce2 Ce 0.99925 0.99925 0.99925 1.00000
  Ce3 Ce 0.50144 0.50144 0.50144 1.00000
  Nb1 Nb 0.12571 0.12571 0.12571 1.00000
  Tc1 Tc 0.56334 0.56334 0.06924 1.00000
  Tc2 Tc 0.06123 0.06123 0.55734 1.00000
  Tc3 Tc 0.56334 0.06924 0.56334 1.00000
  Tc4 Tc 0.06123 0.55734 0.06123 1.00000
  Tc5 Tc 0.81192 0.81192 0.81192 1.00000
  Tc6 Tc 0.31149 0.31149 0.31149 1.00000
  Tc7 Tc 0.06924 0.56334 0.56334 1.00000
  Tc8 Tc 0.55734 0.06123 0.06123 1.00000
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