导航

HEAS Data Platform · 材料科学计算数据库

La2Ga5Ni4

Alexandria ALEX

Alex-ID: agm005652991 · 空间群: Fmmm (#69)

Alexandria Database API

基础信息

化学式
La2Ga5Ni4
Alex-ID
agm005652991
元素数
3
位点数
11
空间群
Fmmm (#69)
晶系
orthorhombic
体积
193.12
ų
晶胞参数 a
5.3907
Å
晶胞参数 b
5.4042
Å
晶胞参数 c
8.1093
Å
α 角
80.46
°
β 角
70.59
°
γ 角
60.08
°

组成

元素组成（原子分数）
组成信息
化学式
La2Ga5Ni4
La
2.00 · 18.2%
Ga
5.00 · 45.5%
Ni
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0408
eV/atom
形成能
-0.5324
eV/atom
校正后总能量
-53.9929
eV
原始总能量
-53.9929
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.2658
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_94_spg1

分解产物

LaGa3Ni2 LaGa2Ni3 LaGa2Ni

计算时间

2023-06-22 07:00:17.144386

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: agm005652991).

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 agm005652991
data_agm005652991
_cell_length_a     5.39070
_cell_length_b     5.40425
_cell_length_c     8.10933
_cell_angle_alpha  80.45792
_cell_angle_beta   70.58690
_cell_angle_gamma  60.08285
_cell_volume       193.12445
_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 0.86466 0.00000 0.27069 1.00000
  La2 La 0.13534 0.00000 0.72931 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ga3 Ga 0.50000 0.50000 0.00000 1.00000
  Ga4 Ga 0.25000 0.50000 0.50000 1.00000
  Ga5 Ga 0.75000 0.50000 0.50000 1.00000
  Ni1 Ni 0.47799 0.30619 0.73782 1.00000
  Ni2 Ni 0.52201 0.69381 0.26218 1.00000
  Ni3 Ni 0.21581 0.30619 0.26218 1.00000
  Ni4 Ni 0.78419 0.69381 0.73782 1.00000
获取直接链接