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Nd2Te2S

Alexandria ALEX

Alex-ID: agm005962858 · 空间群: Ibam (#72)

基础信息

化学式
Nd2Te2S
Alex-ID
agm005962858
元素数
3
位点数
10
空间群
Ibam (#72)
晶系
orthorhombic
体积
323.04
ų
晶胞参数 a
6.5345
Å
晶胞参数 b
8.1541
Å
晶胞参数 c
8.0034
Å
α 角
120.63
°
β 角
114.09
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2Te2S
Nd
4.00 · 40.0%
Te
4.00 · 40.0%
S
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0609
eV/atom
形成能
-1.7428
eV/atom
校正后总能量
-57.3394
eV
原始总能量
-56.0125
eV

电子结构

间接带隙
0.0669
eV
直接带隙
0.5500
eV
费米能级态密度
0.3097
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_1135_spg72

分解产物

Nd2Te3 Nd2TeS2

计算时间

2023-08-04 11:13:06.294703

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: agm005962858).

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 agm005962858
data_agm005962858
_cell_length_a     6.53445
_cell_length_b     8.15410
_cell_length_c     8.00335
_cell_angle_alpha  120.62503
_cell_angle_beta   114.09382
_cell_angle_gamma  90.00000
_cell_volume       323.03724
_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 0.39553 0.62770 0.79106 1.00000
  Nd2 Nd 0.60447 0.37230 0.20894 1.00000
  Nd3 Nd 0.10447 0.83664 0.20894 1.00000
  Nd4 Nd 0.89553 0.16336 0.79106 1.00000
  Te1 Te 0.85621 0.72545 0.71243 1.00000
  Te2 Te 0.14379 0.27455 0.28757 1.00000
  Te3 Te 0.64379 0.01302 0.28757 1.00000
  Te4 Te 0.35621 0.98698 0.71243 1.00000
  S1 S 0.75000 0.50000 0.00000 1.00000
  S2 S 0.25000 0.50000 0.00000 1.00000
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