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Nd2Nb2Se2O5

Alexandria ALEX

Alex-ID: agm002298424 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Nd2Nb2Se2O5
Alex-ID
agm002298424
元素数
4
位点数
11
空间群
I4/mmm (#139)
晶系
tetragonal
体积
196.69
ų
晶胞参数 a
4.1027
Å
晶胞参数 b
4.1027
Å
晶胞参数 c
12.0401
Å
α 角
99.81
°
β 角
99.81
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Nd2Nb2Se2O5
Nb
2.00 · 18.2%
Nd
2.00 · 18.2%
O
5.00 · 45.5%
Se
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1040
eV/atom
形成能
-2.7640
eV/atom
校正后总能量
-91.8608
eV
原始总能量
-88.3494
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0253
eV
费米能级态密度
3.2087
总磁矩
0.9271
μB

其他信息

原型 ID

A2B2C2D5_17_spg139

分解产物

Nb7Se12 Nd2SeO2 NdNbO4 Nb3Se4

计算时间

2023-03-26 13:14:26.177882

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: agm002298424).

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 agm002298424
data_agm002298424
_cell_length_a     4.10271
_cell_length_b     4.10271
_cell_length_c     12.04010
_cell_angle_alpha  99.81128
_cell_angle_beta   99.81130
_cell_angle_gamma  89.99900
_cell_volume       196.68873
_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
  Nb1 Nb 0.08195 0.08195 0.16406 1.00000
  Nb2 Nb 0.91805 0.91805 0.83594 1.00000
  Nd1 Nd 0.34152 0.34152 0.68289 1.00000
  Nd2 Nd 0.65848 0.65848 0.31711 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.09374 0.59375 0.18766 1.00000
  O3 O 0.40625 0.90626 0.81234 1.00000
  O4 O 0.59375 0.09374 0.18766 1.00000
  O5 O 0.90626 0.40625 0.81234 1.00000
  Se1 Se 0.20356 0.20356 0.40712 1.00000
  Se2 Se 0.79644 0.79644 0.59288 1.00000
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