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NpCu(TeO4)2

Alexandria ALEX

Alex-ID: agm004900601 · 空间群: P-1 (#2)

基础信息

化学式
NpCu(TeO4)2
Alex-ID
agm004900601
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
199.32
ų
晶胞参数 a
5.2901
Å
晶胞参数 b
5.4971
Å
晶胞参数 c
7.2951
Å
α 角
76.16
°
β 角
101.59
°
γ 角
101.33
°

组成

元素组成(原子分数)
组成信息
化学式
NpCu(TeO4)2
Np
1.00 · 8.3%
Cu
1.00 · 8.3%
Te
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0304
eV/atom
形成能
-1.9625
eV/atom
校正后总能量
-86.5998
eV
原始总能量
-80.9815
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0116
eV
费米能级态密度
5.1366
总磁矩
-0.0025
μB

其他信息

原型 ID

ABC2D8_362_spg2

分解产物

NpTeO5 CuO TeO2

计算时间

2023-01-06 10:03:03.889966

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: agm004900601).

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 agm004900601
data_agm004900601
_cell_length_a     5.29014
_cell_length_b     5.49711
_cell_length_c     7.29506
_cell_angle_alpha  76.16188
_cell_angle_beta   101.58634
_cell_angle_gamma  101.32630
_cell_volume       199.31980
_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
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.53249 0.51667 0.74218 1.00000
  Te2 Te 0.46751 0.48333 0.25782 1.00000
  O1 O 0.21037 0.69944 0.17483 1.00000
  O2 O 0.66624 0.72302 0.93537 1.00000
  O3 O 0.88345 0.02191 0.22432 1.00000
  O4 O 0.78963 0.30056 0.82517 1.00000
  O5 O 0.33376 0.27698 0.06463 1.00000
  O6 O 0.11655 0.97809 0.77568 1.00000
  O7 O 0.69029 0.73472 0.53669 1.00000
  O8 O 0.30971 0.26528 0.46331 1.00000
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