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Nd5ScTl5

Alexandria ALEX

Alex-ID: agm003673886 · 空间群: Immm (#71)

基础信息

化学式
Nd5ScTl5
Alex-ID
agm003673886
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
341.45
ų
晶胞参数 a
5.7279
Å
晶胞参数 b
9.4502
Å
晶胞参数 c
7.2278
Å
α 角
112.50
°
β 角
90.00
°
γ 角
107.64
°

组成

元素组成(原子分数)
组成信息
化学式
Nd5ScTl5
Nd
5.00 · 45.5%
Sc
1.00 · 9.1%
Tl
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.1952
eV/atom
形成能
-0.1655
eV/atom
校正后总能量
-43.8448
eV
原始总能量
-43.8448
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0102
eV
费米能级态密度
13.7318
总磁矩
0.7257
μB

其他信息

原型 ID

AB5C5_33_spg71

分解产物

NdScTl NdTl

计算时间

2022-04-09 19:04:27.114185

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: agm003673886).

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 agm003673886
data_agm003673886
_cell_length_a     5.72787
_cell_length_b     9.45016
_cell_length_c     7.22778
_cell_angle_alpha  112.50208
_cell_angle_beta   90.00000
_cell_angle_gamma  107.64130
_cell_volume       341.44792
_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 0.69175 0.38350 0.19147 1.00000
  Nd2 Nd 0.64200 0.28399 0.64185 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.35800 0.71601 0.35815 1.00000
  Nd5 Nd 0.30825 0.61650 0.80853 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.84310 0.68620 0.06530 1.00000
  Tl2 Tl 0.84306 0.68612 0.62074 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.15694 0.31388 0.37926 1.00000
  Tl5 Tl 0.15690 0.31380 0.93470 1.00000
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