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NpGa2Br5

Alexandria ALEX

Alex-ID: agm005890552 · 空间群: P1 (#1)

基础信息

化学式
NpGa2Br5
Alex-ID
agm005890552
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
331.58
ų
晶胞参数 a
5.8426
Å
晶胞参数 b
8.3942
Å
晶胞参数 c
8.4342
Å
α 角
91.83
°
β 角
66.55
°
γ 角
64.38
°

组成

元素组成(原子分数)
组成信息
化学式
NpGa2Br5
Np
1.00 · 12.5%
Ga
2.00 · 25.0%
Br
5.00 · 62.5%

能量与稳定性

凸包上方能量
0.0535
eV/atom
形成能
-0.8999
eV/atom
校正后总能量
-34.5627
eV
原始总能量
-34.5627
eV

电子结构

间接带隙
0.1161
eV
直接带隙
0.1365
eV
费米能级态密度
5.1914
总磁矩
-4.0000
μB

其他信息

原型 ID

AB2C5_540_spg8

分解产物

GaBr NpBr3

计算时间

2023-08-25 05:43:25

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: agm005890552).

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 agm005890552
data_agm005890552
_cell_length_a     5.84264
_cell_length_b     8.39422
_cell_length_c     8.43415
_cell_angle_alpha  91.83491
_cell_angle_beta   66.54787
_cell_angle_gamma  64.37666
_cell_volume       331.57628
_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 0.02172 0.02135 0.99854 1.00000
  Ga1 Ga 0.65997 0.59900 0.19425 1.00000
  Ga2 Ga 0.67885 0.02059 0.57724 1.00000
  Br1 Br 0.62352 0.28203 0.33359 1.00000
  Br2 Br 0.01360 0.32456 0.85035 1.00000
  Br3 Br 0.08400 0.74408 0.19960 1.00000
  Br4 Br 0.35788 0.82129 0.62966 1.00000
  Br5 Br 0.56046 0.96412 0.99379 1.00000
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