Ge2Pd3Rh

Alexandria ALEX

Alex-ID: agm005602786 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式

Ge2Pd3Rh

Alex-ID

agm005602786

元素数

位点数

空间群

Ibam (#72)

晶系

orthorhombic

体积

189.67

Å³

晶胞参数 a

5.4377

晶胞参数 b

5.4528

晶胞参数 c

7.4662

α 角

111.42

β 角

111.36

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ge2Pd3Rh

4.00 · 33.3%

6.00 · 50.0%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.0584

eV/atom

形成能

-0.4711

eV/atom

校正后总能量

-69.9828

原始总能量

-69.9828

电子结构

间接带隙

0.0000

直接带隙

0.0026

费米能级态密度

6.1173

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_17_spg72

分解产物

Ge2Pd3Rh

计算时间

2023-08-18 03:50:16.458657

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: agm005602786).

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 agm005602786
data_agm005602786
_cell_length_a     5.43766
_cell_length_b     5.45275
_cell_length_c     7.46624
_cell_angle_alpha  111.41747
_cell_angle_beta   111.35527
_cell_angle_gamma  90.00000
_cell_volume       189.66780
_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 0.35805 0.12537 0.25074 1.00000
  Ge2 Ge 0.64195 0.87463 0.74926 1.00000
  Ge3 Ge 0.10731 0.37463 0.74926 1.00000
  Ge4 Ge 0.89269 0.62537 0.25074 1.00000
  Pd1 Pd 0.44785 0.68471 0.36943 1.00000
  Pd2 Pd 0.55215 0.31529 0.63057 1.00000
  Pd3 Pd 0.07842 0.81529 0.63057 1.00000
  Pd4 Pd 0.92158 0.18471 0.36943 1.00000
  Pd5 Pd 0.50000 0.75000 0.00000 1.00000
  Pd6 Pd 0.50000 0.25000 0.00000 1.00000
  Rh1 Rh 0.00000 0.25000 0.00000 1.00000
  Rh2 Rh 0.00000 0.75000 0.00000 1.00000

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