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GdBiSe

Alexandria ALEX

Alex-ID: agm002315134 · 空间群: P4/nmm (#129)

Alexandria Database API

基础信息

化学式
GdBiSe
Alex-ID
agm002315134
元素数
3
位点数
6
空间群
P4/nmm (#129)
晶系
tetragonal
体积
166.93
ų
晶胞参数 a
4.3054
Å
晶胞参数 b
4.3054
Å
晶胞参数 c
9.0056
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
GdBiSe
Gd
2.00 · 33.3%
Bi
2.00 · 33.3%
Se
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0450
eV/atom
形成能
-1.2265
eV/atom
校正后总能量
-50.2640
eV
原始总能量
-50.2640
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0364
eV
费米能级态密度
3.2257
总磁矩
13.9860
μB

其他信息

原型 ID

ABC_9911_spg59

分解产物

Gd5Se6 GdBi Bi

计算时间

2023-03-26 19:12:34.048995

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: agm002315134).

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 agm002315134
data_agm002315134
_cell_length_a     4.30544
_cell_length_b     4.30544
_cell_length_c     9.00557
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.93423
_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 0.75000 0.75000 0.69391 1.00000
  Gd2 Gd 0.25000 0.25000 0.30609 1.00000
  Bi1 Bi 0.75000 0.25000 0.00000 1.00000
  Bi2 Bi 0.25000 0.75000 0.00000 1.00000
  Se1 Se 0.75000 0.75000 0.37068 1.00000
  Se2 Se 0.25000 0.25000 0.62932 1.00000
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