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Ta3Ni3Sn8

Alexandria ALEX

Alex-ID: agm008606980 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Ta3Ni3Sn8
Alex-ID
agm008606980
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
305.80
ų
晶胞参数 a
10.0088
Å
晶胞参数 b
10.0088
Å
晶胞参数 c
10.0088
Å
α 角
162.01
°
β 角
90.58
°
γ 角
92.22
°

组成

元素组成（原子分数）
组成信息
化学式
Ta3Ni3Sn8
Ta
3.00 · 21.4%
Ni
3.00 · 21.4%
Sn
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.2345
eV/atom
形成能
0.1019
eV/atom
校正后总能量
-83.5054
eV
原始总能量
-83.5054
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
7.1881
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_41_spg71

分解产物

NiSn2 Ta2Ni Sn

计算时间

2024-03-17 20:12:01.414290

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: agm008606980).

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 agm008606980
data_agm008606980
_cell_length_a     10.00879
_cell_length_b     10.00879
_cell_length_c     10.00879
_cell_angle_alpha  162.01179
_cell_angle_beta   90.58174
_cell_angle_gamma  92.21944
_cell_volume       305.79596
_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
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.82161 0.50000 0.32161 1.00000
  Ta3 Ta 0.17839 0.50000 0.67839 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.85977 0.35977 0.50000 1.00000
  Ni3 Ni 0.14023 0.64023 0.50000 1.00000
  Sn1 Sn 0.32487 0.17805 0.14683 1.00000
  Sn2 Sn 0.67513 0.82195 0.85317 1.00000
  Sn3 Sn 0.03122 0.17805 0.85317 1.00000
  Sn4 Sn 0.96878 0.82195 0.14683 1.00000
  Sn5 Sn 0.52079 0.39279 0.12800 1.00000
  Sn6 Sn 0.47921 0.60721 0.87200 1.00000
  Sn7 Sn 0.26479 0.39279 0.87200 1.00000
  Sn8 Sn 0.73521 0.60721 0.12800 1.00000
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