GeBiPd4

Alexandria ALEX

Alex-ID: agm003733404 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

GeBiPd4

Alex-ID

agm003733404

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

217.30

Å³

晶胞参数 a

6.7137

晶胞参数 b

5.2234

晶胞参数 c

7.0608

α 角

86.46

β 角

118.39

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

GeBiPd4

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.1272

eV/atom

形成能

-0.2769

eV/atom

校正后总能量

-61.8615

原始总能量

-61.8615

电子结构

间接带隙

0.0000

直接带隙

0.0354

费米能级态密度

3.7835

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4_1238_spg15

分解产物

Bi2Pd5 GePd2 BiPd

计算时间

2022-04-18 13:13:55.838200

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: agm003733404).

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 agm003733404
data_agm003733404
_cell_length_a     6.71371
_cell_length_b     5.22344
_cell_length_c     7.06085
_cell_angle_alpha  86.46011
_cell_angle_beta   118.38661
_cell_angle_gamma  90.00000
_cell_volume       217.30403
_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
  Ge1 Ge 0.50000 0.00000 0.50000 1.00000
  Ge2 Ge 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.81913 0.75000 1.00000 1.00000
  Bi2 Bi 0.18087 0.25000 0.00000 1.00000
  Pd1 Pd 0.46225 0.15375 0.80001 1.00000
  Pd2 Pd 0.66224 0.34625 0.19999 1.00000
  Pd3 Pd 0.53775 0.84625 0.19999 1.00000
  Pd4 Pd 0.33776 0.65375 0.80001 1.00000
  Pd5 Pd 0.91205 0.91388 0.63754 1.00000
  Pd6 Pd 0.27451 0.58612 0.36246 1.00000
  Pd7 Pd 0.08795 0.08612 0.36246 1.00000
  Pd8 Pd 0.72549 0.41388 0.63754 1.00000

获取直接链接