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Nd2Nb2Cl2O7

Alexandria ALEX

Alex-ID: agm008590803 · 空间群: C2/m (#12)

基础信息

化学式
Nd2Nb2Cl2O7
Alex-ID
agm008590803
元素数
4
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
198.01
ų
晶胞参数 a
8.0134
Å
晶胞参数 b
8.0134
Å
晶胞参数 c
7.0134
Å
α 角
67.16
°
β 角
112.84
°
γ 角
151.32
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2Nb2Cl2O7
Nd
2.00 · 15.4%
Nb
2.00 · 15.4%
Cl
2.00 · 15.4%
O
7.00 · 53.8%

能量与稳定性

凸包上方能量
0.0063
eV/atom
形成能
-3.2704
eV/atom
校正后总能量
-109.4149
eV
原始总能量
-104.4988
eV

电子结构

间接带隙
2.4392
eV
直接带隙
2.4526
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C2D7_11_spg12

分解产物

NdNbO4 NdCl3 Nb2O5

计算时间

2025-01-29 01:33:01

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: agm008590803).

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 agm008590803
data_agm008590803
_cell_length_a     8.01343
_cell_length_b     8.01343
_cell_length_c     7.01344
_cell_angle_alpha  67.16052
_cell_angle_beta   112.83948
_cell_angle_gamma  151.32330
_cell_volume       198.01482
_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 0.30787 0.69213 0.33599 1.00000
  Nd2 Nd 0.69213 0.30787 0.66401 1.00000
  Nb1 Nb 0.96544 0.03456 0.70293 1.00000
  Nb2 Nb 0.03456 0.96544 0.29707 1.00000
  Cl1 Cl 0.68030 0.31970 0.06795 1.00000
  Cl2 Cl 0.31970 0.68030 0.93205 1.00000
  O1 O 0.45309 0.54691 0.65933 1.00000
  O2 O 0.54691 0.45309 0.34067 1.00000
  O3 O 0.91907 0.08093 0.34365 1.00000
  O4 O 0.00000 0.00000 0.00000 1.00000
  O5 O 0.82413 0.17587 0.56417 1.00000
  O6 O 0.08093 0.91907 0.65635 1.00000
  O7 O 0.17587 0.82413 0.43583 1.00000
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