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BaNp2W2N7

Alexandria ALEX

Alex-ID: agm004589084 · 空间群: Imm2 (#44)

基础信息

化学式
BaNp2W2N7
Alex-ID
agm004589084
元素数
4
位点数
12
空间群
Imm2 (#44)
晶系
orthorhombic
体积
186.21
ų
晶胞参数 a
4.2775
Å
晶胞参数 b
5.1613
Å
晶胞参数 c
9.0759
Å
α 角
106.52
°
β 角
103.63
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
BaNp2W2N7
Ba
1.00 · 8.3%
Np
2.00 · 16.7%
W
2.00 · 16.7%
N
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.1266
eV/atom
形成能
-0.9480
eV/atom
校正后总能量
-120.7540
eV
原始总能量
-120.7540
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0028
eV
费米能级态密度
7.5903
总磁矩
6.0167
μB

其他信息

原型 ID

AB2C2D7_10_spg44

分解产物

Np7N12 Ba3Np(WN4)2 W2N3 WN

计算时间

2022-06-26 00:47:12.690107

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: agm004589084).

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 agm004589084
data_agm004589084
_cell_length_a     4.27748
_cell_length_b     5.16130
_cell_length_c     9.07590
_cell_angle_alpha  106.51946
_cell_angle_beta   103.62996
_cell_angle_gamma  90.00000
_cell_volume       186.20791
_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 0.00000 0.08693 0.00000 1.00000
  Np1 Np 0.25045 0.75135 0.50090 1.00000
  Np2 Np 0.74955 0.25045 0.49910 1.00000
  W1 W 0.39073 0.45974 0.78147 1.00000
  W2 W 0.60927 0.67827 0.21853 1.00000
  N1 N 0.38842 0.80689 0.77683 1.00000
  N2 N 0.73109 0.71666 0.46218 1.00000
  N3 N 0.12218 0.62386 0.24436 1.00000
  N4 N 0.61158 0.03005 0.22317 1.00000
  N5 N 0.26891 0.25449 0.53782 1.00000
  N6 N 0.87782 0.37951 0.75564 1.00000
  N7 N 0.50000 0.46147 1.00000 1.00000
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