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Ba8Hg3Rh2

Alexandria ALEX

Alex-ID: agm005600611 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ba8Hg3Rh2
Alex-ID
agm005600611
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
587.61
ų
晶胞参数 a
7.7286
Å
晶胞参数 b
9.8058
Å
晶胞参数 c
9.8058
Å
α 角
55.33
°
β 角
75.91
°
γ 角
75.91
°

组成

元素组成（原子分数）
组成信息
化学式
Ba8Hg3Rh2
Ba
8.00 · 61.5%
Hg
3.00 · 23.1%
Rh
2.00 · 15.4%

能量与稳定性

凸包上方能量
0.0596
eV/atom
形成能
-0.2646
eV/atom
校正后总能量
-34.6072
eV
原始总能量
-34.6072
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0170
eV
费米能级态密度
11.6934
总磁矩
0.0001
μB

其他信息

原型 ID

A2B3C8_161_spg12

分解产物

Ba5HgRh2 Ba3Rh BaHg

计算时间

2023-06-16 07:13:47.861868

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: agm005600611).

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 agm005600611
data_agm005600611
_cell_length_a     7.72863
_cell_length_b     9.80581
_cell_length_c     9.80581
_cell_angle_alpha  55.32561
_cell_angle_beta   75.90956
_cell_angle_gamma  75.90956
_cell_volume       587.61439
_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
  Ba1 Ba 0.78419 0.61786 0.61786 1.00000
  Ba2 Ba 0.21581 0.38214 0.38214 1.00000
  Ba3 Ba 0.72661 0.15876 0.15876 1.00000
  Ba4 Ba 0.27339 0.84124 0.84124 1.00000
  Ba5 Ba 0.77677 0.61421 0.09219 1.00000
  Ba6 Ba 0.77677 0.09219 0.61421 1.00000
  Ba7 Ba 0.22323 0.90781 0.38579 1.00000
  Ba8 Ba 0.22323 0.38579 0.90781 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 1.00000 0.19257 0.80743 1.00000
  Hg3 Hg 0.00000 0.80743 0.19257 1.00000
  Rh1 Rh 0.99528 0.26266 0.26266 1.00000
  Rh2 Rh 0.00472 0.73734 0.73734 1.00000
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