Ga(BiPd2)4

Alexandria ALEX

Alex-ID: agm097662479 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Ga(BiPd2)4

Alex-ID

agm097662479

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

262.41

Å³

晶胞参数 a

5.6627

晶胞参数 b

6.9948

晶胞参数 c

6.9921

α 角

71.59

β 角

87.56

γ 角

87.57

组成

元素组成（原子分数）

组成信息

化学式

Ga(BiPd2)4

1.00 · 7.7%

4.00 · 30.8%

8.00 · 61.5%

能量与稳定性

凸包上方能量

0.1683

eV/atom

形成能

-0.2032

eV/atom

校正后总能量

-62.7376

原始总能量

-62.7376

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.1163

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C8_213_spg2

分解产物

Bi2Pd5 GaPd2 BiPd

计算时间

2025-06-15 12:39:19

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: agm097662479).

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 agm097662479
data_agm097662479
_cell_length_a     5.66267
_cell_length_b     6.99477
_cell_length_c     6.99210
_cell_angle_alpha  71.58761
_cell_angle_beta   87.56211
_cell_angle_gamma  87.57168
_cell_volume       262.41253
_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
  Ga1 Ga 0.42222 0.99651 0.99685 1.00000
  Bi1 Bi 0.92179 0.02872 0.02819 1.00000
  Bi2 Bi 0.07320 0.55192 0.97074 1.00000
  Bi3 Bi 0.83210 0.51241 0.51224 1.00000
  Bi4 Bi 0.07350 0.97054 0.55184 1.00000
  Pd1 Pd 0.64122 0.79386 0.79374 1.00000
  Pd2 Pd 0.61324 0.37291 0.88841 1.00000
  Pd3 Pd 0.79643 0.27535 0.27564 1.00000
  Pd4 Pd 0.61315 0.88842 0.37269 1.00000
  Pd5 Pd 0.45622 0.18829 0.61143 1.00000
  Pd6 Pd 0.29311 0.59053 0.59064 1.00000
  Pd7 Pd 0.45642 0.61117 0.18829 1.00000
  Pd8 Pd 0.30740 0.21936 0.21929 1.00000

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