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CeSi2TcOs

Alexandria ALEX

Alex-ID: agm005019802 · 空间群: I-4m2 (#119)

基础信息

化学式
CeSi2TcOs
Alex-ID
agm005019802
元素数
4
位点数
5
空间群
I-4m2 (#119)
晶系
tetragonal
体积
87.12
ų
晶胞参数 a
4.2223
Å
晶胞参数 b
4.2223
Å
晶胞参数 c
5.7267
Å
α 角
111.63
°
β 角
111.63
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CeSi2TcOs
Ce
1.00 · 20.0%
Si
2.00 · 40.0%
Tc
1.00 · 20.0%
Os
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.0008
eV/atom
形成能
-0.6671
eV/atom
校正后总能量
-41.7110
eV
原始总能量
-41.7110
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0081
eV
费米能级态密度
6.5615
总磁矩
0.4854
μB

其他信息

原型 ID

ABCD2_49_spg119

分解产物

CeSiTc Ce2Si5Tc3 Ce(SiOs)2 Ce(SiTc2)2

计算时间

2022-08-04 18:31:19.200877

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: agm005019802).

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 agm005019802
data_agm005019802
_cell_length_a     4.22233
_cell_length_b     4.22233
_cell_length_c     5.72669
_cell_angle_alpha  111.63263
_cell_angle_beta   111.63263
_cell_angle_gamma  90.00000
_cell_volume       87.12238
_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
  Si1 Si 0.62958 0.62958 0.25915 1.00000
  Si2 Si 0.37042 0.37042 0.74085 1.00000
  Tc1 Tc 0.75000 0.25000 0.50000 1.00000
  Os1 Os 0.25000 0.75000 0.50000 1.00000
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