Ce3Ga2Hg5

Alexandria ALEX

Alex-ID: agm003344530 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式

Ce3Ga2Hg5

Alex-ID

agm003344530

元素数

位点数

空间群

Ibam (#72)

晶系

orthorhombic

体积

521.07

Å³

晶胞参数 a

6.3748

晶胞参数 b

9.5865

晶胞参数 c

9.5865

α 角

84.06

β 角

70.58

γ 角

70.58

组成

元素组成（原子分数）

组成信息

化学式

Ce3Ga2Hg5

6.00 · 30.0%

4.00 · 20.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.2487

eV/atom

形成能

-0.1302

eV/atom

校正后总能量

-53.9339

原始总能量

-53.9339

电子结构

间接带隙

0.0000

直接带隙

0.0058

费米能级态密度

45.1350

总磁矩

7.4904

μB

其他信息

原型 ID

A2B3C5_91_spg72

分解产物

CeGa2 CeHg3 CeHg2

计算时间

2022-01-30 14:30:53.548413

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: agm003344530).

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 agm003344530
data_agm003344530
_cell_length_a     6.37481
_cell_length_b     9.58652
_cell_length_c     9.58652
_cell_angle_alpha  84.05862
_cell_angle_beta   70.58015
_cell_angle_gamma  70.58011
_cell_volume       521.07297
_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 0.25000 0.00000 0.00000 1.00000
  Ce2 Ce 0.75000 0.00000 0.00000 1.00000
  Ce3 Ce 0.37371 0.38694 0.86563 1.00000
  Ce4 Ce 0.62629 0.61306 0.13437 1.00000
  Ce5 Ce 0.87371 0.86563 0.38694 1.00000
  Ce6 Ce 0.12629 0.13437 0.61306 1.00000
  Ga1 Ga 0.12130 0.72357 0.03383 1.00000
  Ga2 Ga 0.87870 0.27643 0.96617 1.00000
  Ga3 Ga 0.62130 0.03383 0.72357 1.00000
  Ga4 Ga 0.37870 0.96617 0.27643 1.00000
  Hg1 Hg 0.25000 0.50000 0.50000 1.00000
  Hg2 Hg 0.75000 0.50000 0.50000 1.00000
  Hg3 Hg 0.49359 0.75641 0.75641 1.00000
  Hg4 Hg 0.00641 0.24359 0.24359 1.00000
  Hg5 Hg 0.50641 0.24359 0.24359 1.00000
  Hg6 Hg 0.99359 0.75641 0.75641 1.00000
  Hg7 Hg 0.12796 0.51691 0.22717 1.00000
  Hg8 Hg 0.87204 0.48309 0.77283 1.00000
  Hg9 Hg 0.62796 0.22717 0.51691 1.00000
  Hg10 Hg 0.37204 0.77283 0.48309 1.00000

获取直接链接