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ThSn3Ir

Alexandria ALEX

Alex-ID: agm002243285 · 空间群: Cm (#8)

基础信息

化学式
ThSn3Ir
Alex-ID
agm002243285
元素数
3
位点数
5
空间群
Cm (#8)
晶系
monoclinic
体积
128.01
ų
晶胞参数 a
4.8545
Å
晶胞参数 b
4.8545
Å
晶胞参数 c
7.0959
Å
α 角
117.32
°
β 角
117.32
°
γ 角
88.98
°

组成

元素组成(原子分数)
组成信息
化学式
ThSn3Ir
Ir
1.00 · 20.0%
Sn
3.00 · 60.0%
Th
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.1448
eV/atom
形成能
-0.3980
eV/atom
校正后总能量
-30.2818
eV
原始总能量
-30.2818
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
4.1335
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_334_spg8

分解产物

ThSn3 Sn4Ir ThSnIr

计算时间

2018-06-26 13:15:13

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: agm002243285).

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 agm002243285
data_agm002243285
_cell_length_a     4.85451
_cell_length_b     4.85451
_cell_length_c     7.09594
_cell_angle_alpha  117.31823
_cell_angle_beta   117.31823
_cell_angle_gamma  88.97766
_cell_volume       128.00723
_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
  Ir1 Ir 0.16757 0.16757 0.48028 1.00000
  Sn1 Sn 0.80672 0.33238 0.67560 1.00000
  Sn2 Sn 0.33238 0.80672 0.67560 1.00000
  Sn3 Sn 0.08096 0.08096 0.05834 1.00000
  Th1 Th 0.61541 0.61541 0.11626 1.00000
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