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NdEuGa4Ni3

Alexandria ALEX

Alex-ID: agm085758024 · 空间群: P6/mmm (#191)

Alexandria Database API

基础信息

化学式
NdEuGa4Ni3
Alex-ID
agm085758024
元素数
4
位点数
9
空间群
P6/mmm (#191)
晶系
hexagonal
体积
164.08
ų
晶胞参数 a
5.3650
Å
晶胞参数 b
5.3650
Å
晶胞参数 c
6.5824
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
NdEuGa4Ni3
Nd
1.00 · 11.1%
Eu
1.00 · 11.1%
Ga
4.00 · 44.4%
Ni
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.2078
eV/atom
形成能
-0.3427
eV/atom
校正后总能量
-47.6001
eV
原始总能量
-47.6001
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0119
eV
费米能级态密度
4.8748
总磁矩
7.4727
μB

其他信息

原型 ID

ABC3D4_266_spg8

分解产物

NdGa2Ni EuGa2Ni3 Eu3(GaNi)4 EuGa3Ni2

计算时间

2025-02-23 05:03:57

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: agm085758024).

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 agm085758024
data_agm085758024
_cell_length_a     5.36499
_cell_length_b     5.36499
_cell_length_c     6.58238
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       164.07870
_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
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Eu1 Eu 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.33333 0.66667 0.79726 1.00000
  Ga2 Ga 0.66667 0.33333 0.20274 1.00000
  Ga3 Ga 0.66667 0.33333 0.79726 1.00000
  Ga4 Ga 0.33333 0.66667 0.20274 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
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