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CaFeHg

Alexandria ALEX

Alex-ID: agm002260894 · 空间群: Pnma (#62)

基础信息

化学式
CaFeHg
Alex-ID
agm002260894
元素数
3
位点数
12
空间群
Pnma (#62)
晶系
orthorhombic
体积
277.52
ų
晶胞参数 a
3.9044
Å
晶胞参数 b
8.0420
Å
晶胞参数 c
8.8383
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CaFeHg
Ca
4.00 · 33.3%
Hg
4.00 · 33.3%
Fe
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.4105
eV/atom
形成能
0.0610
eV/atom
校正后总能量
-42.5703
eV
原始总能量
-42.5703
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0035
eV
费米能级态密度
8.9155
总磁矩
9.9484
μB

其他信息

原型 ID

ABC_6_spg62

分解产物

Fe CaHg

计算时间

2023-03-24 17:39:30.299095

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: agm002260894).

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 agm002260894
data_agm002260894
_cell_length_a     3.90442
_cell_length_b     8.04202
_cell_length_c     8.83825
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       277.51614
_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 0.25000 0.45297 0.80731 1.00000
  Ca2 Ca 0.75000 0.04703 0.30731 1.00000
  Ca3 Ca 0.75000 0.54703 0.19269 1.00000
  Ca4 Ca 0.25000 0.95297 0.69269 1.00000
  Hg1 Hg 0.75000 0.24365 0.61146 1.00000
  Hg2 Hg 0.25000 0.75635 0.38854 1.00000
  Hg3 Hg 0.25000 0.25635 0.11146 1.00000
  Hg4 Hg 0.75000 0.74365 0.88854 1.00000
  Fe1 Fe 0.25000 0.92152 0.04550 1.00000
  Fe2 Fe 0.25000 0.42152 0.45450 1.00000
  Fe3 Fe 0.75000 0.07848 0.95450 1.00000
  Fe4 Fe 0.75000 0.57848 0.54550 1.00000
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