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NdCu(HO3)2

Alexandria ALEX

Alex-ID: agm007488423 · 空间群: P-1 (#2)

基础信息

化学式
NdCu(HO3)2
Alex-ID
agm007488423
元素数
4
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
153.20
ų
晶胞参数 a
3.7170
Å
晶胞参数 b
5.7067
Å
晶胞参数 c
7.5429
Å
α 角
74.65
°
β 角
90.92
°
γ 角
83.72
°

组成

元素组成(原子分数)
组成信息
化学式
NdCu(HO3)2
Nd
1.00 · 10.0%
Cu
1.00 · 10.0%
H
2.00 · 20.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0860
eV/atom
形成能
-1.6256
eV/atom
校正后总能量
-61.4167
eV
原始总能量
-57.2030
eV

电子结构

间接带隙
0.4697
eV
直接带隙
0.5290
eV
费米能级态密度
-0.3027
总磁矩
2.0022
μB

其他信息

原型 ID

ABC2D6_806_spg2

分解产物

NdCuO3 CuO5 Nd(HO)3 H2O

计算时间

2024-07-02 09:05:35.917756

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: agm007488423).

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 agm007488423
data_agm007488423
_cell_length_a     3.71700
_cell_length_b     5.70674
_cell_length_c     7.54291
_cell_angle_alpha  74.64842
_cell_angle_beta   90.91742
_cell_angle_gamma  83.71795
_cell_volume       153.19561
_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 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.30894 0.06365 0.73575 1.00000
  H2 H 0.69106 0.93635 0.26425 1.00000
  O1 O 0.02889 0.32389 0.88586 1.00000
  O2 O 0.97111 0.67611 0.11414 1.00000
  O3 O 0.26723 0.90685 0.81875 1.00000
  O4 O 0.45700 0.41436 0.47180 1.00000
  O5 O 0.54300 0.58564 0.52820 1.00000
  O6 O 0.73277 0.09315 0.18125 1.00000
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