导航

HEAS Data Platform · 材料科学计算数据库

Er6TmGa8

Alexandria ALEX

Alex-ID: agm072811707 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Er6TmGa8
Alex-ID
agm072811707
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
353.37
ų
晶胞参数 a
7.4163
Å
晶胞参数 b
7.4163
Å
晶胞参数 c
7.4163
Å
α 角
70.97
°
β 角
70.97
°
γ 角
70.97
°

组成

元素组成（原子分数）
组成信息
化学式
Er6TmGa8
Er
6.00 · 40.0%
Tm
1.00 · 6.7%
Ga
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1839
eV/atom
形成能
-0.4493
eV/atom
校正后总能量
-62.8222
eV
原始总能量
-62.8222
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
11.8449
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_344_spg148

分解产物

ErTmGa2 Er3Ga5 ErGa

计算时间

2024-10-06 05:49:17.784301

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: agm072811707).

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 agm072811707
data_agm072811707
_cell_length_a     7.41632
_cell_length_b     7.41632
_cell_length_c     7.41632
_cell_angle_alpha  70.97460
_cell_angle_beta   70.97460
_cell_angle_gamma  70.97460
_cell_volume       353.37456
_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 0.83369 0.59591 0.34516 1.00000
  Er2 Er 0.59591 0.34516 0.83369 1.00000
  Er3 Er 0.34516 0.83369 0.59591 1.00000
  Er4 Er 0.16631 0.40409 0.65484 1.00000
  Er5 Er 0.40409 0.65484 0.16631 1.00000
  Er6 Er 0.65484 0.16631 0.40409 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.72161 0.72161 0.72161 1.00000
  Ga2 Ga 0.27839 0.27839 0.27839 1.00000
  Ga3 Ga 0.15626 0.56314 0.97837 1.00000
  Ga4 Ga 0.56314 0.97837 0.15626 1.00000
  Ga5 Ga 0.97837 0.15626 0.56314 1.00000
  Ga6 Ga 0.84374 0.43686 0.02163 1.00000
  Ga7 Ga 0.43686 0.02163 0.84374 1.00000
  Ga8 Ga 0.02163 0.84374 0.43686 1.00000
获取直接链接