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Gd7Ir3

Alexandria ALEX

Alex-ID: agm078710552 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式
Gd7Ir3
Alex-ID
agm078710552
元素数
2
位点数
20
空间群
P6_3mc (#186)
晶系
hexagonal
体积
530.69
ų
晶胞参数 a
9.9296
Å
晶胞参数 b
9.9296
Å
晶胞参数 c
6.2151
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
Gd7Ir3
Gd
14.00 · 70.0%
Ir
6.00 · 30.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.6273
eV/atom
校正后总能量
-262.8453
eV
原始总能量
-262.8453
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
21.5385
总磁矩
-16.6285
μB

其他信息

原型 ID

A3B7_3_spg186

分解产物

Gd7Ir3

计算时间

2025-01-09 15:37:56

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: agm078710552).

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 agm078710552
data_agm078710552
_cell_length_a     9.92956
_cell_length_b     9.92956
_cell_length_c     6.21513
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       530.68991
_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 0.07955 0.53978 0.12453 1.00000
  Gd2 Gd 0.53978 0.07955 0.62453 1.00000
  Gd3 Gd 0.46022 0.53978 0.12453 1.00000
  Gd4 Gd 0.92045 0.46022 0.62453 1.00000
  Gd5 Gd 0.46022 0.92045 0.12453 1.00000
  Gd6 Gd 0.53978 0.46022 0.62453 1.00000
  Gd7 Gd 0.12515 0.25029 0.43116 1.00000
  Gd8 Gd 0.87485 0.12515 0.93116 1.00000
  Gd9 Gd 0.74971 0.87485 0.43116 1.00000
  Gd10 Gd 0.87485 0.74971 0.93116 1.00000
  Gd11 Gd 0.12515 0.87485 0.43116 1.00000
  Gd12 Gd 0.25029 0.12515 0.93116 1.00000
  Gd13 Gd 0.33333 0.66667 0.64664 1.00000
  Gd14 Gd 0.66667 0.33333 0.14664 1.00000
  Ir1 Ir 0.18841 0.37681 0.86752 1.00000
  Ir2 Ir 0.81159 0.18841 0.36752 1.00000
  Ir3 Ir 0.62319 0.81159 0.86752 1.00000
  Ir4 Ir 0.81159 0.62319 0.36752 1.00000
  Ir5 Ir 0.18841 0.81159 0.86752 1.00000
  Ir6 Ir 0.37681 0.18841 0.36752 1.00000
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