导航

HEAS Data Platform · 材料科学计算数据库

BaNpBO5

Alexandria ALEX

Alex-ID: agm005064530 · 空间群: C2/c (#15)

基础信息

化学式
BaNpBO5
Alex-ID
agm005064530
元素数
4
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
230.53
ų
晶胞参数 a
5.7951
Å
晶胞参数 b
5.7951
Å
晶胞参数 c
7.7746
Å
α 角
103.53
°
β 角
103.53
°
γ 角
106.44
°

组成

元素组成(原子分数)
组成信息
化学式
BaNpBO5
Ba
2.00 · 12.5%
Np
2.00 · 12.5%
B
2.00 · 12.5%
O
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.2253
eV/atom
形成能
-3.0981
eV/atom
校正后总能量
-142.2336
eV
原始总能量
-135.2107
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0050
eV
费米能级态密度
10.9050
总磁矩
4.0000
μB

其他信息

原型 ID

ABCD5_28_spg15

分解产物

Ba(BO2)2 BaNpO4 NpO2

计算时间

2022-07-12 11:44:01.702038

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: agm005064530).

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 agm005064530
data_agm005064530
_cell_length_a     5.79512
_cell_length_b     5.79512
_cell_length_c     7.77461
_cell_angle_alpha  103.52698
_cell_angle_beta   103.52698
_cell_angle_gamma  106.43695
_cell_volume       230.52909
_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 0.34657 0.65343 0.25000 1.00000
  Ba2 Ba 0.65343 0.34657 0.75000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  B1 B 0.69032 0.30968 0.25000 1.00000
  B2 B 0.30968 0.69032 0.75000 1.00000
  O1 O 0.07171 0.92829 0.25000 1.00000
  O2 O 0.92829 0.07171 0.75000 1.00000
  O3 O 0.86506 0.28930 0.12883 1.00000
  O4 O 0.13494 0.71070 0.87117 1.00000
  O5 O 0.71070 0.13494 0.37117 1.00000
  O6 O 0.28930 0.86506 0.62883 1.00000
  O7 O 0.77165 0.58048 0.37624 1.00000
  O8 O 0.22835 0.41952 0.62376 1.00000
  O9 O 0.41952 0.22835 0.12376 1.00000
  O10 O 0.58048 0.77165 0.87624 1.00000
获取直接链接