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CaHg2Rh

Alexandria ALEX

Alex-ID: agm002052277 · 空间群: Cm (#8)

基础信息

化学式
CaHg2Rh
Alex-ID
agm002052277
元素数
3
位点数
8
空间群
Cm (#8)
晶系
monoclinic
体积
181.69
ų
晶胞参数 a
4.8382
Å
晶胞参数 b
5.5923
Å
晶胞参数 c
7.5240
Å
α 角
95.83
°
β 角
89.79
°
γ 角
116.09
°

组成

元素组成(原子分数)
组成信息
化学式
CaHg2Rh
Ca
2.00 · 25.0%
Rh
2.00 · 25.0%
Hg
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.1109
eV/atom
形成能
-0.2348
eV/atom
校正后总能量
-22.0290
eV
原始总能量
-22.0290
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0289
eV
费米能级态密度
4.4480
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_4431_spg8

分解产物

CaHg3 Rh CaRh2

计算时间

2021-10-19 07:55:46

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: agm002052277).

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 agm002052277
data_agm002052277
_cell_length_a     4.83825
_cell_length_b     5.59234
_cell_length_c     7.52397
_cell_angle_alpha  95.82903
_cell_angle_beta   89.79105
_cell_angle_gamma  116.09299
_cell_volume       181.69147
_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 0.52747 0.85929 0.87869 1.00000
  Ca2 Ca 0.34817 0.49973 0.36291 1.00000
  Rh1 Rh 0.03144 0.86588 0.38608 1.00000
  Rh2 Rh 0.15574 0.09880 0.07490 1.00000
  Hg1 Hg 0.84808 0.51625 0.05334 1.00000
  Hg2 Hg 0.85960 0.52082 0.65435 1.00000
  Hg3 Hg 0.64020 0.07826 0.29025 1.00000
  Hg4 Hg 0.18528 0.17667 0.71523 1.00000
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