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SrNd5Te6

Alexandria ALEX

Alex-ID: agm003676977 · 空间群: C2/m (#12)

基础信息

化学式
SrNd5Te6
Alex-ID
agm003676977
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
394.50
ų
晶胞参数 a
7.8750
Å
晶胞参数 b
7.8223
Å
晶胞参数 c
7.8354
Å
α 角
60.06
°
β 角
80.46
°
γ 角
70.61
°

组成

元素组成(原子分数)
组成信息
化学式
SrNd5Te6
Sr
1.00 · 8.3%
Nd
5.00 · 41.7%
Te
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0291
eV/atom
形成能
-1.4583
eV/atom
校正后总能量
-61.9009
eV
原始总能量
-61.9009
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
6.0797
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_83_spg12

分解产物

NdTe SrTe

计算时间

2022-04-10 03:43:10.906973

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: agm003676977).

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 agm003676977
data_agm003676977
_cell_length_a     7.87500
_cell_length_b     7.82231
_cell_length_c     7.83542
_cell_angle_alpha  60.05532
_cell_angle_beta   80.45857
_cell_angle_gamma  70.60511
_cell_volume       394.50101
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.16285 0.67431 1.00000
  Nd2 Nd 1.00000 0.33258 0.33485 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Nd4 Nd 0.00000 0.66742 0.66515 1.00000
  Nd5 Nd 0.50000 0.83715 0.32569 1.00000
  Te1 Te 0.74577 0.08488 0.33689 1.00000
  Te2 Te 0.25423 0.57824 0.33689 1.00000
  Te3 Te 0.24809 0.25433 1.00000 1.00000
  Te4 Te 0.75191 0.74567 0.00000 1.00000
  Te5 Te 0.74577 0.42176 0.66311 1.00000
  Te6 Te 0.25423 0.91512 0.66311 1.00000
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