Ce5ErHg6

Alexandria ALEX

Alex-ID: agm006118429 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Ce5ErHg6

Alex-ID

agm006118429

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

328.39

Å³

晶胞参数 a

5.3090

晶胞参数 b

7.7490

晶胞参数 c

9.2565

α 角

65.25

β 角

73.45

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ce5ErHg6

6.00 · 50.0%

5.00 · 41.7%

1.00 · 8.3%

能量与稳定性

凸包上方能量

0.0185

eV/atom

形成能

-0.2845

eV/atom

校正后总能量

-39.8122

原始总能量

-39.8122

电子结构

间接带隙

0.0000

直接带隙

0.0022

费米能级态密度

40.9004

总磁矩

5.0731

μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

CeEr3Hg4 CeHg

计算时间

2023-08-24 05:44:52.191704

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: agm006118429).

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 agm006118429
data_agm006118429
_cell_length_a     5.30900
_cell_length_b     7.74899
_cell_length_c     9.25652
_cell_angle_alpha  65.25386
_cell_angle_beta   73.44900
_cell_angle_gamma  89.99904
_cell_volume       328.38528
_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
  Hg1 Hg 0.84083 0.60561 0.31844 1.00000
  Hg2 Hg 0.84084 0.07596 0.31843 1.00000
  Hg3 Hg 0.49999 0.77620 0.00002 1.00000
  Hg4 Hg 0.50001 0.22380 0.99998 1.00000
  Hg5 Hg 0.15916 0.92404 0.68157 1.00000
  Hg6 Hg 0.15917 0.39439 0.68156 1.00000
  Ce1 Ce 0.68033 0.18052 0.63893 1.00000
  Ce2 Ce 0.33884 0.33899 0.32200 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Ce4 Ce 0.66116 0.66101 0.67800 1.00000
  Ce5 Ce 0.31967 0.81948 0.36107 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000

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