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Nd5TlSn2Pb

Alexandria ALEX

Alex-ID: agm005176396 · 空间群: I4/mcm (#140)

基础信息

化学式
Nd5TlSn2Pb
Alex-ID
agm005176396
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
571.04
ų
晶胞参数 a
8.3196
Å
晶胞参数 b
8.3196
Å
晶胞参数 c
10.1327
Å
α 角
114.24
°
β 角
114.24
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Nd5TlSn2Pb
Nd
10.00 · 55.6%
Tl
2.00 · 11.1%
Sn
4.00 · 22.2%
Pb
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1362
eV/atom
形成能
-0.4864
eV/atom
校正后总能量
-84.6403
eV
原始总能量
-84.6403
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
21.2251
总磁矩
1.6524
μB

其他信息

原型 ID

ABC2D5_205_spg140

分解产物

Nd5(SnPb)2 Nd5Sn3 Nd4Sn3 NdTl

计算时间

2023-01-19 13:50:55.721413

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: agm005176396).

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 agm005176396
data_agm005176396
_cell_length_a     8.31961
_cell_length_b     8.31961
_cell_length_c     10.13272
_cell_angle_alpha  114.23826
_cell_angle_beta   114.23826
_cell_angle_gamma  90.00000
_cell_volume       571.03736
_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
  Nd1 Nd 0.93734 0.43734 0.26928 1.00000
  Nd2 Nd 0.66805 0.16805 0.73072 1.00000
  Nd3 Nd 0.06266 0.56266 0.73072 1.00000
  Nd4 Nd 0.16805 0.06266 0.73072 1.00000
  Nd5 Nd 0.56266 0.66805 0.73072 1.00000
  Nd6 Nd 0.83195 0.93734 0.26928 1.00000
  Nd7 Nd 0.43734 0.33195 0.26928 1.00000
  Nd8 Nd 0.33195 0.83195 0.26928 1.00000
  Nd9 Nd 0.50000 0.50000 0.00000 1.00000
  Nd10 Nd 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.25000 0.75000 0.50000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Sn1 Sn 0.12016 0.37984 0.00000 1.00000
  Sn2 Sn 0.62016 0.12016 0.00000 1.00000
  Sn3 Sn 0.37984 0.87984 1.00000 1.00000
  Sn4 Sn 0.87984 0.62016 0.00000 1.00000
  Pb1 Pb 0.25000 0.25000 0.50000 1.00000
  Pb2 Pb 0.75000 0.75000 0.50000 1.00000
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