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SmEr2Ga3

Alexandria ALEX

Alex-ID: agm003430173 · 空间群: P6/mmm (#191)

基础信息

化学式
SmEr2Ga3
Alex-ID
agm003430173
元素数
3
位点数
12
空间群
P6/mmm (#191)
晶系
hexagonal
体积
303.36
ų
晶胞参数 a
6.0364
Å
晶胞参数 b
9.5571
Å
晶胞参数 c
7.7197
Å
α 角
128.24
°
β 角
113.02
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
SmEr2Ga3
Sm
2.00 · 16.7%
Er
4.00 · 33.3%
Ga
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.3090
eV/atom
形成能
-0.3190
eV/atom
校正后总能量
-49.7023
eV
原始总能量
-49.7023
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
7.9932
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_484_spg191

分解产物

SmErGa2 ErGa

计算时间

2022-02-13 04:56:57.943711

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: agm003430173).

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 agm003430173
data_agm003430173
_cell_length_a     6.03643
_cell_length_b     9.55711
_cell_length_c     7.71972
_cell_angle_alpha  128.24360
_cell_angle_beta   113.01517
_cell_angle_gamma  90.00000
_cell_volume       303.35638
_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
  Sm1 Sm 0.49962 0.25000 0.50000 1.00000
  Sm2 Sm 0.50038 0.75000 0.50000 1.00000
  Er1 Er 0.16624 0.91617 0.83234 1.00000
  Er2 Er 0.16610 0.41617 0.83234 1.00000
  Er3 Er 0.83390 0.58383 0.16766 1.00000
  Er4 Er 0.83376 0.08383 0.16766 1.00000
  Ga1 Ga 0.00000 0.75002 0.00000 1.00000
  Ga2 Ga 1.00000 0.24998 1.00000 1.00000
  Ga3 Ga 0.50000 0.74998 1.00000 1.00000
  Ga4 Ga 0.00000 0.00000 0.50000 1.00000
  Ga5 Ga 0.00000 0.50000 0.50000 1.00000
  Ga6 Ga 0.50000 0.25002 0.00000 1.00000
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