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La2Np(GaAu4)3

Alexandria ALEX

Alex-ID: agm004502467 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
La2Np(GaAu4)3
Alex-ID
agm004502467
元素数
4
位点数
18
空间群
R-3m (#166)
晶系
trigonal
体积
421.56
ų
晶胞参数 a
11.0214
Å
晶胞参数 b
11.0214
Å
晶胞参数 c
11.0214
Å
α 角
36.38
°
β 角
36.38
°
γ 角
36.38
°

组成

元素组成（原子分数）
组成信息
化学式
La2Np(GaAu4)3
La
2.00 · 11.1%
Np
1.00 · 5.6%
Ga
3.00 · 16.7%
Au
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.2163
eV/atom
形成能
-0.2418
eV/atom
校正后总能量
-75.5646
eV
原始总能量
-75.5645
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0162
eV
费米能级态密度
14.2455
总磁矩
3.7898
μB

其他信息

原型 ID

AB2C3D12_96_spg166

分解产物

Np3(GaAu2)2 GaAu2 La14Au51 GaAu

计算时间

2022-06-20 03:50:23.332917

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: agm004502467).

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 agm004502467
data_agm004502467
_cell_length_a     11.02141
_cell_length_b     11.02141
_cell_length_c     11.02141
_cell_angle_alpha  36.38009
_cell_angle_beta   36.38009
_cell_angle_gamma  36.38009
_cell_volume       421.56126
_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
  La1 La 0.63786 0.63786 0.63786 1.00000
  La2 La 0.36214 0.36214 0.36214 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ga3 Ga 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.40791 0.40791 0.81802 1.00000
  Au2 Au 0.86820 0.86820 0.43574 1.00000
  Au3 Au 0.43574 0.86820 0.86820 1.00000
  Au4 Au 0.81802 0.40791 0.40791 1.00000
  Au5 Au 0.86820 0.43574 0.86820 1.00000
  Au6 Au 0.40791 0.81802 0.40791 1.00000
  Au7 Au 0.59209 0.59209 0.18198 1.00000
  Au8 Au 0.13180 0.13180 0.56426 1.00000
  Au9 Au 0.56426 0.13180 0.13180 1.00000
  Au10 Au 0.18198 0.59209 0.59209 1.00000
  Au11 Au 0.13180 0.56426 0.13180 1.00000
  Au12 Au 0.59209 0.18198 0.59209 1.00000
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