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Ce2ZnGePd6

Alexandria ALEX

Alex-ID: agm004921948 · 空间群: C2/m (#12)

基础信息

化学式
Ce2ZnGePd6
Alex-ID
agm004921948
元素数
4
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
188.83
ų
晶胞参数 a
6.4489
Å
晶胞参数 b
6.5309
Å
晶胞参数 c
6.5258
Å
α 角
49.71
°
β 角
84.70
°
γ 角
105.31
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2ZnGePd6
Ce
2.00 · 20.0%
Zn
1.00 · 10.0%
Ge
1.00 · 10.0%
Pd
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1633
eV/atom
形成能
-0.6078
eV/atom
校正后总能量
-54.9985
eV
原始总能量
-54.9985
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0073
eV
费米能级态密度
13.4817
总磁矩
1.3419
μB

其他信息

原型 ID

ABC2D6_414_spg12

分解产物

CeGe2Pd3 ZnPd CeGePd CePd3

计算时间

2023-01-16 07:44:24.040204

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: agm004921948).

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 agm004921948
data_agm004921948
_cell_length_a     6.44892
_cell_length_b     6.53087
_cell_length_c     6.52576
_cell_angle_alpha  49.70923
_cell_angle_beta   84.69522
_cell_angle_gamma  105.30666
_cell_volume       188.82937
_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
  Ce1 Ce 0.24768 0.75043 0.50232 1.00000
  Ce2 Ce 0.75232 0.24957 0.49768 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.19362 0.69619 0.00158 1.00000
  Pd2 Pd 0.57055 0.74825 0.17799 1.00000
  Pd3 Pd 0.19368 0.19530 0.50206 1.00000
  Pd4 Pd 0.80638 0.30381 0.99842 1.00000
  Pd5 Pd 0.42945 0.25175 0.82201 1.00000
  Pd6 Pd 0.80632 0.80470 0.49794 1.00000
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