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CaSi2TcOs

Alexandria ALEX

Alex-ID: agm005019795 · 空间群: I-4m2 (#119)

基础信息

化学式
CaSi2TcOs
Alex-ID
agm005019795
元素数
4
位点数
5
空间群
I-4m2 (#119)
晶系
tetragonal
体积
86.67
ų
晶胞参数 a
4.1423
Å
晶胞参数 b
4.1423
Å
晶胞参数 c
5.8391
Å
α 角
110.78
°
β 角
110.78
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CaSi2TcOs
Ca
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
0.0157
eV/atom
形成能
-0.4909
eV/atom
校正后总能量
-36.8985
eV
原始总能量
-36.8985
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
2.9785
总磁矩
0.0001
μB

其他信息

原型 ID

ABCD2_49_spg119

分解产物

Ca(SiOs)2 Ca2Si4Tc3 Ca(SiTc2)2

计算时间

2022-07-05 03:08:05.638269

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: agm005019795).

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 agm005019795
data_agm005019795
_cell_length_a     4.14234
_cell_length_b     4.14234
_cell_length_c     5.83907
_cell_angle_alpha  110.77559
_cell_angle_beta   110.77559
_cell_angle_gamma  90.00000
_cell_volume       86.67426
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.62560 0.62560 0.25120 1.00000
  Si2 Si 0.37440 0.37440 0.74880 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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