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CeNdTc

Alexandria ALEX

Alex-ID: agm005651502 · 空间群: R-3m (#166)

基础信息

化学式
CeNdTc
Alex-ID
agm005651502
元素数
3
位点数
6
空间群
R-3m (#166)
晶系
trigonal
体积
155.22
ų
晶胞参数 a
5.3082
Å
晶胞参数 b
5.3314
Å
晶胞参数 c
7.0441
Å
α 角
112.45
°
β 角
90.00
°
γ 角
119.86
°

组成

元素组成(原子分数)
组成信息
化学式
CeNdTc
Ce
2.00 · 33.3%
Nd
2.00 · 33.3%
Tc
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1323
eV/atom
形成能
0.0260
eV/atom
校正后总能量
-41.9885
eV
原始总能量
-41.9884
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0027
eV
费米能级态密度
11.8733
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_653_spg166

分解产物

Ce2Tc CeNd2Tc CeTc2

计算时间

2023-06-18 12:38:53.032280

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: agm005651502).

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 agm005651502
data_agm005651502
_cell_length_a     5.30822
_cell_length_b     5.33139
_cell_length_c     7.04410
_cell_angle_alpha  112.45327
_cell_angle_beta   90.00002
_cell_angle_gamma  119.85632
_cell_volume       155.22370
_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 0.80693 0.61385 0.41998 1.00000
  Ce2 Ce 0.19307 0.38615 0.58002 1.00000
  Nd1 Nd 0.37744 0.75488 0.13198 1.00000
  Nd2 Nd 0.62256 0.24512 0.86802 1.00000
  Tc1 Tc 0.92695 0.85389 0.78233 1.00000
  Tc2 Tc 0.07305 0.14611 0.21767 1.00000
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