Nd3(SeO)2

Alexandria ALEX

Alex-ID: agm005264848 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Nd3(SeO)2

Alex-ID

agm005264848

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

462.51

Å³

晶胞参数 a

12.3399

晶胞参数 b

12.3399

晶胞参数 c

9.4295

α 角

84.51

β 角

84.51

γ 角

18.88

组成

元素组成（原子分数）

组成信息

化学式

Nd3(SeO)2

9.00 · 42.9%

6.00 · 28.6%

能量与稳定性

凸包上方能量

0.0699

eV/atom

形成能

-2.7973

eV/atom

校正后总能量

-152.3883

原始总能量

-148.1745

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.9232

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C3_1604_spg12

分解产物

NdSe Nd2SeO2

计算时间

2023-05-08 20:16:32.445980

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: agm005264848).

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 agm005264848
data_agm005264848
_cell_length_a     12.33988
_cell_length_b     12.33988
_cell_length_c     9.42946
_cell_angle_alpha  84.51360
_cell_angle_beta   84.51360
_cell_angle_gamma  18.88335
_cell_volume       462.51405
_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 0.53770 0.53770 0.32147 1.00000
  Nd2 Nd 0.46230 0.46230 0.67853 1.00000
  Nd3 Nd 0.18570 0.18570 0.01177 1.00000
  Nd4 Nd 0.81430 0.81430 0.98823 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Nd6 Nd 0.72065 0.72065 0.34809 1.00000
  Nd7 Nd 0.27935 0.27935 0.65191 1.00000
  Nd8 Nd 0.90557 0.90557 0.36072 1.00000
  Nd9 Nd 0.09443 0.09443 0.63928 1.00000
  Se1 Se 0.86782 0.86782 0.67584 1.00000
  Se2 Se 0.13218 0.13218 0.32416 1.00000
  Se3 Se 0.68943 0.68943 0.67539 1.00000
  Se4 Se 0.31057 0.31057 0.32461 1.00000
  Se5 Se 0.41096 0.41096 0.01950 1.00000
  Se6 Se 0.58904 0.58904 0.98050 1.00000
  O1 O 0.44633 0.44633 0.43677 1.00000
  O2 O 0.55367 0.55367 0.56323 1.00000
  O3 O 0.99651 0.99651 0.24905 1.00000
  O4 O 0.00349 0.00349 0.75095 1.00000
  O5 O 0.72326 0.72326 0.09235 1.00000
  O6 O 0.27674 0.27674 0.90765 1.00000

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