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NpAg(BO3)2

Alexandria ALEX

Alex-ID: agm004944584 · 空间群: C2/c (#15)

基础信息

化学式
NpAg(BO3)2
Alex-ID
agm004944584
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
257.26
ų
晶胞参数 a
6.3577
Å
晶胞参数 b
6.3577
Å
晶胞参数 c
7.1371
Å
α 角
108.51
°
β 角
108.51
°
γ 角
90.82
°

组成

元素组成(原子分数)
组成信息
化学式
NpAg(BO3)2
Np
2.00 · 10.0%
Ag
2.00 · 10.0%
B
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1533
eV/atom
形成能
-2.5551
eV/atom
校正后总能量
-168.8942
eV
原始总能量
-160.4667
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0061
eV
费米能级态密度
13.5348
总磁矩
4.0000
μB

其他信息

原型 ID

ABC2D6_485_spg15

分解产物

NpO3 Ag B2O3

计算时间

2022-07-17 21:12:44.348615

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: agm004944584).

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 agm004944584
data_agm004944584
_cell_length_a     6.35765
_cell_length_b     6.35765
_cell_length_c     7.13711
_cell_angle_alpha  108.51257
_cell_angle_beta   108.51257
_cell_angle_gamma  90.81711
_cell_volume       257.26425
_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 0.57775 0.42225 0.25000 1.00000
  Np2 Np 0.42225 0.57775 0.75000 1.00000
  Ag1 Ag 0.07344 0.92656 0.25000 1.00000
  Ag2 Ag 0.92656 0.07344 0.75000 1.00000
  B1 B 0.39658 0.10773 0.72333 1.00000
  B2 B 0.89227 0.60342 0.77667 1.00000
  B3 B 0.60342 0.89227 0.27667 1.00000
  B4 B 0.10773 0.39658 0.22333 1.00000
  O1 O 0.90122 0.41487 0.24694 1.00000
  O2 O 0.58513 0.09878 0.25306 1.00000
  O3 O 0.09878 0.58513 0.75306 1.00000
  O4 O 0.41487 0.90122 0.74694 1.00000
  O5 O 0.15711 0.27863 0.05111 1.00000
  O6 O 0.72137 0.84289 0.44889 1.00000
  O7 O 0.84289 0.72137 0.94889 1.00000
  O8 O 0.27863 0.15711 0.55111 1.00000
  O9 O 0.29750 0.51443 0.39488 1.00000
  O10 O 0.48557 0.70250 0.10512 1.00000
  O11 O 0.70250 0.48557 0.60512 1.00000
  O12 O 0.51443 0.29750 0.89488 1.00000
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