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ErGa4TcNi2

Alexandria ALEX

Alex-ID: agm004800549 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
ErGa4TcNi2
Alex-ID
agm004800549
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
127.55
ų
晶胞参数 a
4.1160
Å
晶胞参数 b
4.1160
Å
晶胞参数 c
9.0126
Å
α 角
76.80
°
β 角
76.80
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
ErGa4TcNi2
Er
1.00 · 12.5%
Ga
4.00 · 50.0%
Tc
1.00 · 12.5%
Ni
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1283
eV/atom
形成能
-0.3684
eV/atom
校正后总能量
-41.5615
eV
原始总能量
-41.5615
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
3.0764
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_337_spg166

分解产物

ErGa2Ni GaTc2 Er4Ga20Ni11 ErGa2Ni3

计算时间

2023-01-27 12:25:47.463977

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: agm004800549).

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 agm004800549
data_agm004800549
_cell_length_a     4.11597
_cell_length_b     4.11597
_cell_length_c     9.01257
_cell_angle_alpha  76.80028
_cell_angle_beta   76.80028
_cell_angle_gamma  60.00000
_cell_volume       127.54875
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.40063 0.40063 0.79812 1.00000
  Ga2 Ga 0.87077 0.87077 0.38768 1.00000
  Ga3 Ga 0.12923 0.12923 0.61232 1.00000
  Ga4 Ga 0.59937 0.59937 0.20188 1.00000
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.76325 0.76325 0.71024 1.00000
  Ni2 Ni 0.23675 0.23675 0.28976 1.00000
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