导航

HEAS Data Platform · 材料科学计算数据库

AcEr5Hg6

Alexandria ALEX

Alex-ID: agm006118350 · 空间群: Immm (#71)

基础信息

化学式
AcEr5Hg6
Alex-ID
agm006118350
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
317.70
ų
晶胞参数 a
5.2642
Å
晶胞参数 b
7.5707
Å
晶胞参数 c
9.2090
Å
α 角
114.27
°
β 角
106.61
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
AcEr5Hg6
Ac
1.00 · 8.3%
Hg
6.00 · 50.0%
Er
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0310
eV/atom
形成能
-0.4181
eV/atom
校正后总能量
-34.1057
eV
原始总能量
-34.1057
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0215
eV
费米能级态密度
11.1417
总磁矩
0.0044
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

ErHg AcHg

计算时间

2023-08-26 08:11:09.089659

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: agm006118350).

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 agm006118350
data_agm006118350
_cell_length_a     5.26424
_cell_length_b     7.57070
_cell_length_c     9.20898
_cell_angle_alpha  114.27102
_cell_angle_beta   106.60824
_cell_angle_gamma  89.99928
_cell_volume       317.70402
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.17442 0.43801 0.34884 1.00000
  Hg2 Hg 0.17441 0.91083 0.34884 1.00000
  Hg3 Hg 0.50000 0.27525 0.00000 1.00000
  Hg4 Hg 0.50000 0.72475 1.00000 1.00000
  Hg5 Hg 0.82559 0.08917 0.65116 1.00000
  Hg6 Hg 0.82558 0.56199 0.65116 1.00000
  Er1 Er 0.33547 0.83547 0.67095 1.00000
  Er2 Er 0.66880 0.66880 0.33760 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.33120 0.33120 0.66240 1.00000
  Er5 Er 0.66453 0.16453 0.32905 1.00000
获取直接链接