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Ba2In17Hg3

Alexandria ALEX

Alex-ID: agm005572968 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ba2In17Hg3
Alex-ID
agm005572968
元素数
3
位点数
22
空间群
R-3m (#166)
晶系
trigonal
体积
676.40
ų
晶胞参数 a
8.8582
Å
晶胞参数 b
8.8581
Å
晶胞参数 c
8.8582
Å
α 角
81.98
°
β 角
81.98
°
γ 角
81.98
°

组成

元素组成（原子分数）
组成信息
化学式
Ba2In17Hg3
Ba
2.00 · 9.1%
In
17.00 · 77.3%
Hg
3.00 · 13.6%

能量与稳定性

凸包上方能量
0.1317
eV/atom
形成能
-0.0263
eV/atom
校正后总能量
-52.5911
eV
原始总能量
-52.5911
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
12.3686
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C17_1_spg166

分解产物

BaIn3Hg Hg In

计算时间

2023-06-03 18:08:44.248083

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: agm005572968).

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 agm005572968
data_agm005572968
_cell_length_a     8.85816
_cell_length_b     8.85812
_cell_length_c     8.85816
_cell_angle_alpha  81.97754
_cell_angle_beta   81.97712
_cell_angle_gamma  81.97757
_cell_volume       676.40142
_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 0.35888 0.35888 0.35888 1.00000
  Ba2 Ba 0.64112 0.64112 0.64112 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 1.00000 0.74576 0.25424 1.00000
  In5 In 0.74576 0.25424 0.00000 1.00000
  In6 In 0.25424 0.00000 0.74576 1.00000
  In7 In 0.25424 0.74576 1.00000 1.00000
  In8 In 0.74576 1.00000 0.25424 1.00000
  In9 In 0.00000 0.25424 0.74576 1.00000
  In10 In 0.17983 0.66725 0.66725 1.00000
  In11 In 0.66725 0.66725 0.17983 1.00000
  In12 In 0.66725 0.17983 0.66725 1.00000
  In13 In 0.82017 0.33275 0.33275 1.00000
  In14 In 0.33275 0.33275 0.82017 1.00000
  In15 In 0.33275 0.82017 0.33275 1.00000
  In16 In 0.12382 0.12382 0.12382 1.00000
  In17 In 0.87618 0.87618 0.87618 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Hg3 Hg 0.50000 0.00000 0.50000 1.00000
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