Gd2(Ga3Ir)3

Alexandria ALEX

Alex-ID: agm005275887 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Gd2(Ga3Ir)3

Alex-ID

agm005275887

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

478.41

Å³

晶胞参数 a

7.5996

晶胞参数 b

7.5996

晶胞参数 c

9.5426

α 角

90.00

β 角

90.00

γ 角

119.76

组成

元素组成（原子分数）

组成信息

化学式

Gd2(Ga3Ir)3

4.00 · 14.3%

18.00 · 64.3%

6.00 · 21.4%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.6718

eV/atom

校正后总能量

-182.8288

原始总能量

-182.8288

电子结构

间接带隙

0.0000

直接带隙

0.0194

费米能级态密度

10.4211

总磁矩

28.0663

μB

其他信息

原型 ID

A2B3C9_2_spg63

分解产物

Gd2(Ga3Ir)3

计算时间

2022-12-13 00:34:12.892382

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: agm005275887).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005275887
data_agm005275887
_cell_length_a     7.59956
_cell_length_b     7.59956
_cell_length_c     9.54261
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.76465
_cell_volume       478.40969
_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 0.99801 0.66946 0.25000 1.00000
  Gd2 Gd 0.00199 0.33054 0.75000 1.00000
  Gd3 Gd 0.66946 0.99801 0.25000 1.00000
  Gd4 Gd 0.33054 0.00199 0.75000 1.00000
  Ga1 Ga 0.12885 0.12885 0.25000 1.00000
  Ga2 Ga 0.87115 0.87115 0.75000 1.00000
  Ga3 Ga 0.00050 0.33476 0.07973 1.00000
  Ga4 Ga 0.99950 0.66524 0.92027 1.00000
  Ga5 Ga 0.99950 0.66524 0.57973 1.00000
  Ga6 Ga 0.33476 0.00050 0.42027 1.00000
  Ga7 Ga 0.00050 0.33476 0.42027 1.00000
  Ga8 Ga 0.66524 0.99950 0.57973 1.00000
  Ga9 Ga 0.66524 0.99950 0.92027 1.00000
  Ga10 Ga 0.33476 0.00050 0.07973 1.00000
  Ga11 Ga 0.33293 0.33293 0.56406 1.00000
  Ga12 Ga 0.66707 0.66707 0.43594 1.00000
  Ga13 Ga 0.66707 0.66707 0.06406 1.00000
  Ga14 Ga 0.33293 0.33293 0.93594 1.00000
  Ga15 Ga 0.33909 0.54625 0.25000 1.00000
  Ga16 Ga 0.66091 0.45375 0.75000 1.00000
  Ga17 Ga 0.54625 0.33909 0.25000 1.00000
  Ga18 Ga 0.45375 0.66091 0.75000 1.00000
  Ir1 Ir 0.67116 0.32884 0.00000 1.00000
  Ir2 Ir 0.32884 0.67116 0.00000 1.00000
  Ir3 Ir 0.32884 0.67116 0.50000 1.00000
  Ir4 Ir 0.67116 0.32884 0.50000 1.00000
  Ir5 Ir 0.00000 0.00000 0.00000 1.00000
  Ir6 Ir 0.00000 0.00000 0.50000 1.00000

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