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NpIn2CuO8

Alexandria ALEX

Alex-ID: agm004900640 · 空间群: P-1 (#2)

基础信息

化学式
NpIn2CuO8
Alex-ID
agm004900640
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
158.70
ų
晶胞参数 a
4.9290
Å
晶胞参数 b
4.8685
Å
晶胞参数 c
6.6909
Å
α 角
84.39
°
β 角
95.19
°
γ 角
94.70
°

组成

元素组成(原子分数)
组成信息
化学式
NpIn2CuO8
Np
1.00 · 8.3%
In
2.00 · 16.7%
Cu
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0564
eV/atom
形成能
-2.0631
eV/atom
校正后总能量
-87.0631
eV
原始总能量
-81.4448
eV

电子结构

间接带隙
0.2574
eV
直接带隙
0.2651
eV
费米能级态密度
1.3178
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_453_spg2

分解产物

In(Cu3O4)2 CuO5 NpO3 In2O3

计算时间

2023-01-06 08:37:13.441631

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: agm004900640).

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 agm004900640
data_agm004900640
_cell_length_a     4.92900
_cell_length_b     4.86850
_cell_length_c     6.69086
_cell_angle_alpha  84.39037
_cell_angle_beta   95.19406
_cell_angle_gamma  94.70093
_cell_volume       158.70082
_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
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  In1 In 0.46229 0.53787 0.73172 1.00000
  In2 In 0.53771 0.46213 0.26828 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  O1 O 0.19235 0.76964 0.19382 1.00000
  O2 O 0.67688 0.71340 0.99802 1.00000
  O3 O 0.85293 0.17358 0.25964 1.00000
  O4 O 0.80765 0.23036 0.80618 1.00000
  O5 O 0.32312 0.28660 0.00198 1.00000
  O6 O 0.14707 0.82642 0.74036 1.00000
  O7 O 0.69707 0.72808 0.49460 1.00000
  O8 O 0.30293 0.27192 0.50540 1.00000
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