Nd5(ThTe6)2

Alexandria ALEX

Alex-ID: agm003370293 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Nd5(ThTe6)2

Alex-ID

agm003370293

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

728.06

Å³

晶胞参数 a

8.4925

晶胞参数 b

9.7444

晶胞参数 c

10.2667

α 角

105.98

β 角

90.00

γ 角

115.83

组成

元素组成（原子分数）

组成信息

化学式

Nd5(ThTe6)2

5.00 · 26.3%

2.00 · 10.5%

12.00 · 63.2%

能量与稳定性

凸包上方能量

0.1432

eV/atom

形成能

-1.2091

eV/atom

校正后总能量

-99.3789

原始总能量

-99.3789

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

13.7455

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C12_109_spg12

分解产物

ThTe2 Nd2Te3 Nd5Te9

计算时间

2022-02-08 11:22:22.810612

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: agm003370293).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003370293
data_agm003370293
_cell_length_a     8.49249
_cell_length_b     9.74444
_cell_length_c     10.26670
_cell_angle_alpha  105.98061
_cell_angle_beta   90.00000
_cell_angle_gamma  115.83372
_cell_volume       728.05573
_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 0.29055 0.58111 0.63055 1.00000
  Nd2 Nd 0.31613 0.63226 0.17385 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.68387 0.36774 0.82615 1.00000
  Nd5 Nd 0.70945 0.41889 0.36945 1.00000
  Th1 Th 0.74613 1.00000 0.00000 1.00000
  Th2 Th 0.25387 0.00000 0.00000 1.00000
  Te1 Te 0.97049 0.94097 0.19028 1.00000
  Te2 Te 0.08902 0.63165 0.89530 1.00000
  Te3 Te 0.54262 0.63165 0.89530 1.00000
  Te4 Te 0.11081 0.71030 0.43999 1.00000
  Te5 Te 0.59948 0.71030 0.43999 1.00000
  Te6 Te 0.49453 0.98906 0.76875 1.00000
  Te7 Te 0.50547 0.01094 0.23125 1.00000
  Te8 Te 0.88919 0.28970 0.56001 1.00000
  Te9 Te 0.40052 0.28970 0.56001 1.00000
  Te10 Te 0.91098 0.36835 0.10470 1.00000
  Te11 Te 0.45738 0.36835 0.10470 1.00000
  Te12 Te 0.02951 0.05903 0.80972 1.00000

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