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Er3Ga8Ni3

Alexandria ALEX

Alex-ID: agm005681842 · 空间群: C2/m (#12)

基础信息

化学式
Er3Ga8Ni3
Alex-ID
agm005681842
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
238.55
ų
晶胞参数 a
4.2274
Å
晶胞参数 b
7.9482
Å
晶胞参数 c
8.0330
Å
α 角
68.93
°
β 角
74.74
°
γ 角
74.58
°

组成

元素组成(原子分数)
组成信息
化学式
Er3Ga8Ni3
Er
3.00 · 21.4%
Ga
8.00 · 57.1%
Ni
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.0429
eV/atom
形成能
-0.5568
eV/atom
校正后总能量
-63.0696
eV
原始总能量
-63.0696
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
5.8306
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_0_spg71

分解产物

ErGa4Ni ErGa2Ni

计算时间

2023-06-29 11:11:40.364608

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: agm005681842).

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 agm005681842
data_agm005681842
_cell_length_a     4.22741
_cell_length_b     7.94824
_cell_length_c     8.03304
_cell_angle_alpha  68.92583
_cell_angle_beta   74.74434
_cell_angle_gamma  74.57755
_cell_volume       238.54556
_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
  Er1 Er 0.28994 0.70911 0.71102 1.00000
  Er2 Er 0.71006 0.29089 0.28898 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.13838 0.15365 0.56958 1.00000
  Ga2 Ga 0.86162 0.84635 0.43042 1.00000
  Ga3 Ga 0.84828 0.42972 0.87371 1.00000
  Ga4 Ga 0.15172 0.57028 0.12629 1.00000
  Ga5 Ga 0.50617 0.66654 0.32112 1.00000
  Ga6 Ga 0.49383 0.33346 0.67888 1.00000
  Ga7 Ga 0.34893 0.03057 0.27158 1.00000
  Ga8 Ga 0.65107 0.96943 0.72842 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.65006 0.70571 0.99417 1.00000
  Ni3 Ni 0.34994 0.29429 0.00583 1.00000
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