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Nd6AlTl5

Alexandria ALEX

Alex-ID: agm006111747 · 空间群: Immm (#71)

基础信息

化学式
Nd6AlTl5
Alex-ID
agm006111747
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
350.78
ų
晶胞参数 a
5.5018
Å
晶胞参数 b
7.7149
Å
晶胞参数 c
9.5260
Å
α 角
113.89
°
β 角
106.79
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Nd6AlTl5
Tl
5.00 · 41.7%
Nd
6.00 · 50.0%
Al
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0164
eV/atom
形成能
-0.3736
eV/atom
校正后总能量
-48.6943
eV
原始总能量
-48.6942
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0125
eV
费米能级态密度
8.8151
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_55_spg71

分解产物

Nd5Tl3 NdAl2 NdTl

计算时间

2023-08-17 16:46:50.354407

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: agm006111747).

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 agm006111747
data_agm006111747
_cell_length_a     5.50176
_cell_length_b     7.71494
_cell_length_c     9.52605
_cell_angle_alpha  113.88811
_cell_angle_beta   106.78567
_cell_angle_gamma  89.99754
_cell_volume       350.78107
_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
  Tl1 Tl 0.67127 0.17127 0.34253 1.00000
  Tl2 Tl 0.33386 0.33386 0.66771 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.66614 0.66614 0.33229 1.00000
  Tl5 Tl 0.32873 0.82873 0.65747 1.00000
  Nd1 Nd 0.83713 0.59183 0.67426 1.00000
  Nd2 Nd 0.83713 0.08242 0.67426 1.00000
  Nd3 Nd 0.50000 0.75864 1.00000 1.00000
  Nd4 Nd 0.50000 0.24136 0.00000 1.00000
  Nd5 Nd 0.16287 0.91758 0.32574 1.00000
  Nd6 Nd 0.16287 0.40817 0.32574 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
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