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ThCrReSi2

Alexandria ALEX

Alex-ID: agm005019757 · 空间群: I-4m2 (#119)

基础信息

化学式
ThCrReSi2
Alex-ID
agm005019757
元素数
4
位点数
5
空间群
I-4m2 (#119)
晶系
tetragonal
体积
88.15
ų
晶胞参数 a
4.1121
Å
晶胞参数 b
4.1121
Å
晶胞参数 c
5.9691
Å
α 角
110.15
°
β 角
110.15
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ThCrReSi2
Th
1.00 · 20.0%
Cr
1.00 · 20.0%
Re
1.00 · 20.0%
Si
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.0409
eV/atom
形成能
-0.5071
eV/atom
校正后总能量
-42.8753
eV
原始总能量
-42.8753
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0044
eV
费米能级态密度
3.9550
总磁矩
2.0261
μB

其他信息

原型 ID

ABCD2_1563_spg119

分解产物

Th(ReSi)2 Th2Re3Si5 Cr3Si ThSi

计算时间

2022-08-04 17:45:38.722964

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: agm005019757).

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 agm005019757
data_agm005019757
_cell_length_a     4.11205
_cell_length_b     4.11205
_cell_length_c     5.96909
_cell_angle_alpha  110.14796
_cell_angle_beta   110.14796
_cell_angle_gamma  90.00000
_cell_volume       88.14667
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.25000 0.75000 0.50000 1.00000
  Re1 Re 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.62166 0.62166 0.24332 1.00000
  Si2 Si 0.37834 0.37834 0.75668 1.00000
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