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La2NiGe5Ir2

Alexandria ALEX

Alex-ID: agm045986928 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式
La2NiGe5Ir2
Alex-ID
agm045986928
元素数
4
位点数
20
空间群
Ibam (#72)
晶系
orthorhombic
体积
380.36
ų
晶胞参数 a
6.1758
Å
晶胞参数 b
8.4875
Å
晶胞参数 c
8.4928
Å
α 角
73.60
°
β 角
68.61
°
γ 角
68.69
°

组成

元素组成（原子分数）
组成信息
化学式
La2NiGe5Ir2
La
4.00 · 20.0%
Ni
2.00 · 10.0%
Ge
10.00 · 50.0%
Ir
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.7525
eV/atom
校正后总能量
-127.9452
eV
原始总能量
-127.9452
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0067
eV
费米能级态密度
10.8777
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_56_spg15

分解产物

La2NiGe5Ir2

计算时间

2024-12-03 13:13:33

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: agm045986928).

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 agm045986928
data_agm045986928
_cell_length_a     6.17579
_cell_length_b     8.48752
_cell_length_c     8.49279
_cell_angle_alpha  73.59894
_cell_angle_beta   68.60662
_cell_angle_gamma  68.69313
_cell_volume       380.36054
_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 0.36669 0.86640 0.39935 1.00000
  La2 La 0.86618 0.39933 0.86636 1.00000
  La3 La 0.63331 0.13360 0.60065 1.00000
  La4 La 0.13382 0.60067 0.13364 1.00000
  Ni1 Ni 0.74894 0.00142 0.00094 1.00000
  Ni2 Ni 0.25106 0.99858 0.99906 1.00000
  Ge1 Ge 0.09799 0.05065 0.75347 1.00000
  Ge2 Ge 0.59988 0.75359 0.05067 1.00000
  Ge3 Ge 0.90201 0.94935 0.24653 1.00000
  Ge4 Ge 0.40012 0.24641 0.94933 1.00000
  Ge5 Ge 0.24986 0.49999 0.50037 1.00000
  Ge6 Ge 0.75014 0.50001 0.49963 1.00000
  Ge7 Ge 0.52196 0.22837 0.22793 1.00000
  Ge8 Ge 0.47804 0.77163 0.77207 1.00000
  Ge9 Ge 0.97869 0.77143 0.77106 1.00000
  Ge10 Ge 0.02131 0.22857 0.22894 1.00000
  Ir1 Ir 0.13835 0.24930 0.47465 1.00000
  Ir2 Ir 0.63786 0.47470 0.24923 1.00000
  Ir3 Ir 0.86165 0.75070 0.52535 1.00000
  Ir4 Ir 0.36214 0.52530 0.75077 1.00000
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