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Np2ZnGa3

Alexandria ALEX

Alex-ID: agm005683864 · 空间群: P6_3/mmc (#194)

基础信息

化学式
Np2ZnGa3
Alex-ID
agm005683864
元素数
3
位点数
12
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
226.27
ų
晶胞参数 a
4.7620
Å
晶胞参数 b
4.7620
Å
晶胞参数 c
12.4717
Å
α 角
78.99
°
β 角
78.99
°
γ 角
120.03
°

组成

元素组成(原子分数)
组成信息
化学式
Np2ZnGa3
Np
4.00 · 33.3%
Zn
2.00 · 16.7%
Ga
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0326
eV/atom
形成能
-0.1293
eV/atom
校正后总能量
-74.0468
eV
原始总能量
-74.0468
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
23.8268
总磁矩
15.7124
μB

其他信息

原型 ID

AB2C3_14_spg194

分解产物

Np2ZnGa3

计算时间

2023-08-25 14:24:32.969387

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: agm005683864).

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 agm005683864
data_agm005683864
_cell_length_a     4.76196
_cell_length_b     4.76195
_cell_length_c     12.47165
_cell_angle_alpha  78.99069
_cell_angle_beta   78.99028
_cell_angle_gamma  120.02888
_cell_volume       226.26908
_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 0.87248 0.37308 0.12718 1.00000
  Np2 Np 0.62716 0.12777 0.37258 1.00000
  Np3 Np 0.12752 0.62692 0.87282 1.00000
  Np4 Np 0.37284 0.87223 0.62742 1.00000
  Zn1 Zn 0.08327 0.91704 0.24985 1.00000
  Zn2 Zn 0.91673 0.08296 0.75015 1.00000
  Ga1 Ga 0.16522 0.33127 0.50166 1.00000
  Ga2 Ga 0.66869 0.83473 0.99839 1.00000
  Ga3 Ga 0.83478 0.66873 0.49834 1.00000
  Ga4 Ga 0.33131 0.16527 0.00161 1.00000
  Ga5 Ga 0.41698 0.58328 0.24988 1.00000
  Ga6 Ga 0.58302 0.41672 0.75012 1.00000
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