Pr2(NdTe2)3

Alexandria ALEX

Alex-ID: agm005604644 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Pr2(NdTe2)3

Alex-ID

agm005604644

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

382.88

Å³

晶胞参数 a

7.7874

晶胞参数 b

7.7605

晶胞参数 c

7.7719

α 角

80.34

β 角

70.46

γ 角

59.89

组成

元素组成（原子分数）

组成信息

化学式

Pr2(NdTe2)3

2.00 · 18.2%

3.00 · 27.3%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.4765

eV/atom

校正后总能量

-58.9763

原始总能量

-58.9763

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.4623

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C6_107_spg12

分解产物

Pr2(NdTe2)3

计算时间

2023-06-13 00:32:42.426927

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: agm005604644).

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 agm005604644
data_agm005604644
_cell_length_a     7.78741
_cell_length_b     7.76049
_cell_length_c     7.77188
_cell_angle_alpha  80.33769
_cell_angle_beta   70.45654
_cell_angle_gamma  59.88522
_cell_volume       382.88231
_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
  Pr1 Pr 0.16456 0.67088 0.50000 1.00000
  Pr2 Pr 0.83544 0.32912 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.33129 0.33743 0.00000 1.00000
  Nd3 Nd 0.66871 0.66257 1.00000 1.00000
  Te1 Te 0.41884 0.67662 0.74532 1.00000
  Te2 Te 0.74025 0.00000 0.74647 1.00000
  Te3 Te 0.09546 0.32338 0.74532 1.00000
  Te4 Te 0.25975 1.00000 0.25353 1.00000
  Te5 Te 0.58116 0.32338 0.25468 1.00000
  Te6 Te 0.90454 0.67662 0.25468 1.00000

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