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Ca5NdHg6

Alexandria ALEX

Alex-ID: agm006117003 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Ca5NdHg6
Alex-ID
agm006117003
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
328.49
ų
晶胞参数 a
5.3686
Å
晶胞参数 b
7.6204
Å
晶胞参数 c
8.4648
Å
α 角
90.00
°
β 角
108.45
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ca5NdHg6
Ca
5.00 · 41.7%
Nd
1.00 · 8.3%
Hg
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0009
eV/atom
形成能
-0.5212
eV/atom
校正后总能量
-23.2023
eV
原始总能量
-23.2023
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.8005
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_47_spg65

分解产物

Ca4NdHg5 CaHg

计算时间

2023-08-19 19:49:05.559881

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: agm006117003).

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 agm006117003
data_agm006117003
_cell_length_a     5.36857
_cell_length_b     7.62039
_cell_length_c     8.46485
_cell_angle_alpha  90.00031
_cell_angle_beta   108.45392
_cell_angle_gamma  90.00035
_cell_volume       328.49469
_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
  Ca1 Ca 0.66678 0.50000 0.33289 1.00000
  Ca2 Ca 0.33184 0.00000 0.66390 1.00000
  Ca3 Ca 0.00000 0.50000 0.00000 1.00000
  Ca4 Ca 0.66816 1.00000 0.33610 1.00000
  Ca5 Ca 0.33322 0.50000 0.66711 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.83297 0.75103 0.66772 1.00000
  Hg2 Hg 0.83297 0.24898 0.66771 1.00000
  Hg3 Hg 0.50000 0.24771 0.00000 1.00000
  Hg4 Hg 0.50000 0.75229 1.00000 1.00000
  Hg5 Hg 0.16703 0.75102 0.33229 1.00000
  Hg6 Hg 0.16703 0.24897 0.33228 1.00000
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