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Er3Ga7Rh2

Alexandria ALEX

Alex-ID: agm024453038 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Er3Ga7Rh2
Alex-ID
agm024453038
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
220.36
ų
晶胞参数 a
9.0730
Å
晶胞参数 b
9.0730
Å
晶胞参数 c
9.0730
Å
α 角
35.09
°
β 角
35.09
°
γ 角
35.09
°

组成

元素组成（原子分数）
组成信息
化学式
Er3Ga7Rh2
Er
3.00 · 25.0%
Ga
7.00 · 58.3%
Rh
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1310
eV/atom
形成能
-0.6107
eV/atom
校正后总能量
-56.9255
eV
原始总能量
-56.9255
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0856
eV
费米能级态密度
5.1790
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_3_spg166

分解产物

Er2Ga5Rh3 Er3Ga5Rh Er2(Ga3Rh)3

计算时间

2025-05-16 08:24:17

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: agm024453038).

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 agm024453038
data_agm024453038
_cell_length_a     9.07303
_cell_length_b     9.07303
_cell_length_c     9.07303
_cell_angle_alpha  35.08502
_cell_angle_beta   35.08502
_cell_angle_gamma  35.08502
_cell_volume       220.36083
_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
  Er2 Er 0.85494 0.85494 0.85494 1.00000
  Er3 Er 0.14506 0.14506 0.14506 1.00000
  Ga1 Ga 0.06749 0.58627 0.58627 1.00000
  Ga2 Ga 0.58627 0.58627 0.06749 1.00000
  Ga3 Ga 0.50000 0.50000 0.50000 1.00000
  Ga4 Ga 0.93251 0.41373 0.41373 1.00000
  Ga5 Ga 0.58627 0.06749 0.58627 1.00000
  Ga6 Ga 0.41373 0.41373 0.93251 1.00000
  Ga7 Ga 0.41373 0.93251 0.41373 1.00000
  Rh1 Rh 0.33818 0.33818 0.33818 1.00000
  Rh2 Rh 0.66182 0.66182 0.66182 1.00000
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