Ce6GaPb2

Alexandria ALEX

Alex-ID: agm003501474 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式

Ce6GaPb2

Alex-ID

agm003501474

元素数

位点数

空间群

Amm2 (#38)

晶系

orthorhombic

体积

263.87

Å³

晶胞参数 a

4.2928

晶胞参数 b

8.5216

晶胞参数 c

8.3775

α 角

120.57

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

Ce6GaPb2

6.00 · 66.7%

1.00 · 11.1%

2.00 · 22.2%

能量与稳定性

凸包上方能量

0.0512

eV/atom

形成能

-0.3001

eV/atom

校正后总能量

-48.7504

原始总能量

-48.7504

电子结构

间接带隙

0.0000

直接带隙

0.0014

费米能级态密度

26.7193

总磁矩

5.0410

μB

其他信息

原型 ID

AB2C6_681_spg38

分解产物

Ce2Pb Ce2Ga

计算时间

2022-04-25 08:13:35.142022

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: agm003501474).

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 agm003501474
data_agm003501474
_cell_length_a     4.29281
_cell_length_b     8.52160
_cell_length_c     8.37753
_cell_angle_alpha  120.57052
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.86595
_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 0.50000 0.52390 1.00000 1.00000
  Ce2 Ce 0.50000 0.40394 0.39426 1.00000
  Ce3 Ce 0.50000 0.00967 0.60574 1.00000
  Ce4 Ce 0.00000 0.29501 0.00000 1.00000
  Ce5 Ce 0.00000 0.76294 0.80665 1.00000
  Ce6 Ce 0.00000 0.95629 0.19335 1.00000
  Ga1 Ga 0.50000 0.04723 0.00000 1.00000
  Pb1 Pb 0.00000 0.31445 0.62785 1.00000
  Pb2 Pb 0.00000 0.68660 0.37215 1.00000

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