CePa2Ge3

Alexandria ALEX

Alex-ID: agm005755154 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

CePa2Ge3

Alex-ID

agm005755154

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

613.51

Å³

晶胞参数 a

5.8894

晶胞参数 b

8.3365

晶胞参数 c

12.4958

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

CePa2Ge3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0796

eV/atom

形成能

-0.5099

eV/atom

校正后总能量

-167.3706

原始总能量

-167.3706

电子结构

间接带隙

0.0000

直接带隙

0.0019

费米能级态密度

32.9291

总磁矩

1.5126

μB

其他信息

原型 ID

AB2C3_35_spg14

分解产物

Ce3Ge5 Pa5Ge4 CeGe

计算时间

2023-08-18 07:08:47.824481

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: agm005755154).

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 agm005755154
data_agm005755154
_cell_length_a     5.88942
_cell_length_b     8.33649
_cell_length_c     12.49579
_cell_angle_alpha  89.99996
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00018
_cell_volume       613.50657
_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 0.24960 0.87462 0.08166 1.00000
  Ce2 Ce 0.24960 0.37462 0.41834 1.00000
  Ce3 Ce 0.75040 0.62538 0.58166 1.00000
  Ce4 Ce 0.75040 0.12538 0.91834 1.00000
  Pa1 Pa 0.25080 0.87539 0.75221 1.00000
  Pa2 Pa 0.25080 0.37539 0.74779 1.00000
  Pa3 Pa 0.24958 0.87621 0.41609 1.00000
  Pa4 Pa 0.24958 0.37621 0.08391 1.00000
  Pa5 Pa 0.75042 0.62379 0.91609 1.00000
  Pa6 Pa 0.75042 0.12379 0.58391 1.00000
  Pa7 Pa 0.74920 0.62461 0.25221 1.00000
  Pa8 Pa 0.74920 0.12461 0.24779 1.00000
  Ge1 Ge 0.25043 0.63115 0.58555 1.00000
  Ge2 Ge 0.25043 0.13115 0.91445 1.00000
  Ge3 Ge 0.25045 0.62050 0.91404 1.00000
  Ge4 Ge 0.25045 0.12050 0.58596 1.00000
  Ge5 Ge 0.24917 0.62536 0.25104 1.00000
  Ge6 Ge 0.24917 0.12536 0.24896 1.00000
  Ge7 Ge 0.75083 0.87464 0.75104 1.00000
  Ge8 Ge 0.75083 0.37464 0.74896 1.00000
  Ge9 Ge 0.74955 0.87950 0.41404 1.00000
  Ge10 Ge 0.74955 0.37950 0.08596 1.00000
  Ge11 Ge 0.74957 0.86885 0.08555 1.00000
  Ge12 Ge 0.74957 0.36885 0.41445 1.00000

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