NaY5Se6

Alexandria ALEX

Alex-ID: agm032198149 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

NaY5Se6

Alex-ID

agm032198149

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

293.11

Å³

晶胞参数 a

9.1726

晶胞参数 b

9.1726

晶胞参数 c

8.2357

α 角

77.03

β 角

102.97

γ 角

154.24

组成

元素组成（原子分数）

组成信息

化学式

NaY5Se6

1.00 · 8.3%

5.00 · 41.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.7555

eV/atom

校正后总能量

-75.6443

原始总能量

-75.6443

电子结构

间接带隙

0.0000

直接带隙

0.0456

费米能级态密度

3.6852

总磁矩

0.0000

μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

NaY5Se6

计算时间

2024-12-11 02:47:00

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: agm032198149).

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

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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 agm032198149
data_agm032198149
_cell_length_a     9.17263
_cell_length_b     9.17263
_cell_length_c     8.23573
_cell_angle_alpha  77.03095
_cell_angle_beta   102.96905
_cell_angle_gamma  154.23513
_cell_volume       293.11219
_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
  Na1 Na 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.83161 0.16839 0.15881 1.00000
  Y2 Y 0.16839 0.83161 0.84119 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Y4 Y 0.83525 0.16475 0.67379 1.00000
  Y5 Y 0.16475 0.83525 0.32621 1.00000
  Se1 Se 0.33175 0.66825 0.41669 1.00000
  Se2 Se 0.66560 0.33440 0.08408 1.00000
  Se3 Se 0.66825 0.33175 0.58331 1.00000
  Se4 Se 0.00152 0.99848 0.75296 1.00000
  Se5 Se 0.99848 0.00152 0.24704 1.00000
  Se6 Se 0.33440 0.66560 0.91592 1.00000

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