Ba3Np2O9

Alexandria ALEX

Alex-ID: agm005609671 · 空间群: R-3c (#167)

Alexandria Database API

基础信息

化学式

Ba3Np2O9

Alex-ID

agm005609671

元素数

位点数

空间群

R-3c (#167)

晶系

trigonal

体积

473.05

Å³

晶胞参数 a

7.8110

晶胞参数 b

7.8110

晶胞参数 c

7.8110

α 角

85.89

β 角

85.89

γ 角

85.89

组成

元素组成（原子分数）

组成信息

化学式

Ba3Np2O9

6.00 · 21.4%

4.00 · 14.3%

18.00 · 64.3%

能量与稳定性

凸包上方能量

0.1720

eV/atom

形成能

-3.2523

eV/atom

校正后总能量

-243.6123

原始总能量

-230.9711

电子结构

间接带隙

0.5143

直接带隙

0.5143

费米能级态密度

-0.2810

总磁矩

4.0000

μB

其他信息

原型 ID

A2B3C9_81_spg167

分解产物

Ba2NpO5 BaNpO4

计算时间

2023-06-14 09:25:54.689990

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: agm005609671).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005609671
data_agm005609671
_cell_length_a     7.81102
_cell_length_b     7.81102
_cell_length_c     7.81102
_cell_angle_alpha  85.88642
_cell_angle_beta   85.88642
_cell_angle_gamma  85.88642
_cell_volume       473.05104
_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
  Ba1 Ba 0.41692 0.75000 0.08308 1.00000
  Ba2 Ba 0.25000 0.91692 0.58308 1.00000
  Ba3 Ba 0.91692 0.58308 0.25000 1.00000
  Ba4 Ba 0.08308 0.41692 0.75000 1.00000
  Ba5 Ba 0.75000 0.08308 0.41692 1.00000
  Ba6 Ba 0.58308 0.25000 0.91692 1.00000
  Np1 Np 0.14374 0.14374 0.14374 1.00000
  Np2 Np 0.64374 0.64374 0.64374 1.00000
  Np3 Np 0.85626 0.85626 0.85626 1.00000
  Np4 Np 0.35626 0.35626 0.35626 1.00000
  O1 O 0.74151 0.91983 0.08130 1.00000
  O2 O 0.08017 0.91870 0.25849 1.00000
  O3 O 0.25000 0.39848 0.10152 1.00000
  O4 O 0.58017 0.75849 0.41870 1.00000
  O5 O 0.60152 0.89848 0.75000 1.00000
  O6 O 0.89848 0.75000 0.60152 1.00000
  O7 O 0.24151 0.58130 0.41983 1.00000
  O8 O 0.58130 0.41983 0.24151 1.00000
  O9 O 0.91870 0.25849 0.08017 1.00000
  O10 O 0.08130 0.74151 0.91983 1.00000
  O11 O 0.41870 0.58017 0.75849 1.00000
  O12 O 0.39848 0.10152 0.25000 1.00000
  O13 O 0.75849 0.41870 0.58017 1.00000
  O14 O 0.10152 0.25000 0.39848 1.00000
  O15 O 0.41983 0.24151 0.58130 1.00000
  O16 O 0.75000 0.60152 0.89848 1.00000
  O17 O 0.91983 0.08130 0.74151 1.00000
  O18 O 0.25849 0.08017 0.91870 1.00000

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