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Nd6CuTe5

Alexandria ALEX

Alex-ID: agm006123778 · 空间群: C2/m (#12)

基础信息

化学式
Nd6CuTe5
Alex-ID
agm006123778
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
376.51
ų
晶胞参数 a
7.7228
Å
晶胞参数 b
7.7228
Å
晶胞参数 c
7.7218
Å
α 角
99.68
°
β 角
99.68
°
γ 角
119.80
°

组成

元素组成(原子分数)
组成信息
化学式
Nd6CuTe5
Te
5.00 · 41.7%
Nd
6.00 · 50.0%
Cu
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0031
eV/atom
形成能
-1.2191
eV/atom
校正后总能量
-63.1313
eV
原始总能量
-63.1313
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
5.4254
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_8_spg12

分解产物

NdCu NdTe

计算时间

2023-08-26 02:04:59.576999

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: agm006123778).

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 agm006123778
data_agm006123778
_cell_length_a     7.72279
_cell_length_b     7.72279
_cell_length_c     7.72183
_cell_angle_alpha  99.67806
_cell_angle_beta   99.67805
_cell_angle_gamma  119.80260
_cell_volume       376.50815
_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
  Te1 Te 0.82277 0.17723 0.50000 1.00000
  Te2 Te 0.66404 0.33596 1.00000 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  Te4 Te 0.33596 0.66404 0.00000 1.00000
  Te5 Te 0.17723 0.82277 0.50000 1.00000
  Nd1 Nd 0.38903 0.07660 0.23368 1.00000
  Nd2 Nd 0.92340 0.61097 0.76632 1.00000
  Nd3 Nd 0.23087 0.23087 0.75643 1.00000
  Nd4 Nd 0.76913 0.76913 0.24357 1.00000
  Nd5 Nd 0.07660 0.38903 0.23368 1.00000
  Nd6 Nd 0.61097 0.92340 0.76632 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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