导航

HEAS Data Platform · 材料科学计算数据库

CeSmHg4

Alexandria ALEX

Alex-ID: agm070197260 · 空间群: Immm (#71)

基础信息

化学式
CeSmHg4
Alex-ID
agm070197260
元素数
3
位点数
6
空间群
Immm (#71)
晶系
orthorhombic
体积
151.82
ų
晶胞参数 a
6.1047
Å
晶胞参数 b
6.1047
Å
晶胞参数 c
6.1047
Å
α 角
130.96
°
β 角
111.67
°
γ 角
88.58
°

组成

元素组成(原子分数)
组成信息
化学式
CeSmHg4
Ce
1.00 · 16.7%
Sm
1.00 · 16.7%
Hg
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.0170
eV/atom
形成能
-0.3448
eV/atom
校正后总能量
-14.1702
eV
原始总能量
-14.1702
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
7.4190
总磁矩
1.4643
μB

其他信息

原型 ID

ABC4_687_spg12

分解产物

Sm3Hg5 CeHg2 CeSmHg6

计算时间

2025-04-13 21:44:01

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: agm070197260).

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 agm070197260
data_agm070197260
_cell_length_a     6.10469
_cell_length_b     6.10469
_cell_length_c     6.10469
_cell_angle_alpha  130.96099
_cell_angle_beta   111.66545
_cell_angle_gamma  88.58285
_cell_volume       151.81928
_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 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.41428 0.16681 0.24747 1.00000
  Hg2 Hg 0.08065 0.83319 0.24747 1.00000
  Hg3 Hg 0.58572 0.83319 0.75253 1.00000
  Hg4 Hg 0.91935 0.16681 0.75253 1.00000
获取直接链接