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Gd3AlCuSe7

Alexandria ALEX

Alex-ID: agm078037460 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式
Gd3AlCuSe7
Alex-ID
agm078037460
元素数
4
位点数
24
空间群
P6_3mc (#186)
晶系
hexagonal
体积
580.71
ų
晶胞参数 a
10.1055
Å
晶胞参数 b
10.1055
Å
晶胞参数 c
6.5661
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
Gd3AlCuSe7
Gd
6.00 · 25.0%
Al
2.00 · 8.3%
Cu
2.00 · 8.3%
Se
14.00 · 58.3%

能量与稳定性

凸包上方能量
0.0468
eV/atom
形成能
-1.3484
eV/atom
校正后总能量
-181.5262
eV
原始总能量
-181.5262
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
14.2697
总磁矩
41.2498
μB

其他信息

原型 ID

ABC3D7_1_spg173

分解产物

GdSe2 AlCuSe2 Gd2Se3

计算时间

2025-01-08 23:51:56

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: agm078037460).

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 agm078037460
data_agm078037460
_cell_length_a     10.10553
_cell_length_b     10.10553
_cell_length_c     6.56609
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       580.70519
_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 0.18625 0.37250 0.30290 1.00000
  Gd2 Gd 0.81375 0.18625 0.80290 1.00000
  Gd3 Gd 0.62750 0.81375 0.30290 1.00000
  Gd4 Gd 0.81375 0.62750 0.80290 1.00000
  Gd5 Gd 0.18625 0.81375 0.30290 1.00000
  Gd6 Gd 0.37250 0.18625 0.80290 1.00000
  Al1 Al 0.33333 0.66667 0.88370 1.00000
  Al2 Al 0.66667 0.33333 0.38370 1.00000
  Cu1 Cu 0.00000 0.00000 0.18522 1.00000
  Cu2 Cu 0.00000 0.00000 0.68522 1.00000
  Se1 Se 0.13242 0.26485 0.72445 1.00000
  Se2 Se 0.86758 0.13242 0.22445 1.00000
  Se3 Se 0.73515 0.86758 0.72445 1.00000
  Se4 Se 0.86758 0.73515 0.22445 1.00000
  Se5 Se 0.13242 0.86758 0.72445 1.00000
  Se6 Se 0.26485 0.13242 0.22445 1.00000
  Se7 Se 0.08376 0.54188 0.03568 1.00000
  Se8 Se 0.54188 0.08376 0.53568 1.00000
  Se9 Se 0.45812 0.54188 0.03568 1.00000
  Se10 Se 0.91624 0.45812 0.53568 1.00000
  Se11 Se 0.45812 0.91624 0.03568 1.00000
  Se12 Se 0.54188 0.45812 0.53568 1.00000
  Se13 Se 0.33333 0.66667 0.51711 1.00000
  Se14 Se 0.66667 0.33333 0.01711 1.00000
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