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SmThNi

Alexandria ALEX

Alex-ID: agm005668534 · 空间群: Fdd2 (#43)

基础信息

化学式
SmThNi
Alex-ID
agm005668534
元素数
3
位点数
12
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
339.96
ų
晶胞参数 a
5.6850
Å
晶胞参数 b
6.4962
Å
晶胞参数 c
10.6246
Å
α 角
83.28
°
β 角
74.48
°
γ 角
64.05
°

组成

元素组成(原子分数)
组成信息
化学式
SmThNi
Sm
4.00 · 33.3%
Th
4.00 · 33.3%
Ni
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.3256
eV/atom
形成能
0.0373
eV/atom
校正后总能量
-71.2715
eV
原始总能量
-71.2714
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0414
eV
费米能级态密度
14.2105
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_11051_spg43

分解产物

ThNi Sm

计算时间

2023-06-18 00:23:15.640498

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: agm005668534).

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 agm005668534
data_agm005668534
_cell_length_a     5.68503
_cell_length_b     6.49620
_cell_length_c     10.62459
_cell_angle_alpha  83.27713
_cell_angle_beta   74.48198
_cell_angle_gamma  64.05130
_cell_volume       339.95933
_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
  Sm1 Sm 0.10130 0.78769 0.57131 1.00000
  Sm2 Sm 0.63899 0.71231 0.07131 1.00000
  Sm3 Sm 0.46030 0.21231 0.42869 1.00000
  Sm4 Sm 0.42261 0.28769 0.92869 1.00000
  Th1 Th 0.24656 0.86909 0.84708 1.00000
  Th2 Th 0.86565 0.63091 0.34708 1.00000
  Th3 Th 0.96273 0.13091 0.15292 1.00000
  Th4 Th 0.84364 0.36909 0.65292 1.00000
  Ni1 Ni 0.56808 0.82693 0.59757 1.00000
  Ni2 Ni 0.14501 0.67307 0.09757 1.00000
  Ni3 Ni 0.99258 0.17307 0.40243 1.00000
  Ni4 Ni 0.91566 0.32693 0.90243 1.00000
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