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Gd2Al3Os

Alexandria ALEX

Alex-ID: agm002198059 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式
Gd2Al3Os
Alex-ID
agm002198059
元素数
3
位点数
12
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
233.92
ų
晶胞参数 a
5.5424
Å
晶胞参数 b
5.5424
Å
晶胞参数 c
8.7930
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Gd2Al3Os
Gd
4.00 · 33.3%
Os
2.00 · 16.7%
Al
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.5743
eV/atom
校正后总能量
-108.1475
eV
原始总能量
-108.1475
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
6.3616
总磁矩
28.6416
μB

其他信息

原型 ID

AB2C3_9_spg194

分解产物

Gd2Al3Os

计算时间

2018-12-28 23:29:16

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: agm002198059).

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 agm002198059
data_agm002198059
_cell_length_a     5.54239
_cell_length_b     5.54239
_cell_length_c     8.79301
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       233.91736
_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
  Gd1 Gd 0.66667 0.33333 0.94756 1.00000
  Gd2 Gd 0.33333 0.66667 0.44756 1.00000
  Gd3 Gd 0.66667 0.33333 0.55244 1.00000
  Gd4 Gd 0.33333 0.66667 0.05244 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.16125 0.83875 0.75000 1.00000
  Al2 Al 0.83875 0.67749 0.25000 1.00000
  Al3 Al 0.32251 0.16125 0.25000 1.00000
  Al4 Al 0.67749 0.83875 0.75000 1.00000
  Al5 Al 0.16125 0.32251 0.75000 1.00000
  Al6 Al 0.83875 0.16125 0.25000 1.00000
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