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Ba2Hg15Au2

Alexandria ALEX

Alex-ID: agm005550331 · 空间群: P-1 (#2)

基础信息

化学式
Ba2Hg15Au2
Alex-ID
agm005550331
元素数
3
位点数
19
空间群
P-1 (#2)
晶系
triclinic
体积
549.95
ų
晶胞参数 a
9.9718
Å
晶胞参数 b
8.0899
Å
晶胞参数 c
7.7937
Å
α 角
83.72
°
β 角
61.77
°
γ 角
84.54
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2Hg15Au2
Ba
2.00 · 10.5%
Hg
15.00 · 78.9%
Au
2.00 · 10.5%

能量与稳定性

凸包上方能量
0.0592
eV/atom
形成能
-0.1429
eV/atom
校正后总能量
-18.5295
eV
原始总能量
-18.5295
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0303
eV
费米能级态密度
6.0309
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C15_16_spg2

分解产物

BaHg4 BaAu2 Hg

计算时间

2023-05-30 23:01:47.635601

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: agm005550331).

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 agm005550331
data_agm005550331
_cell_length_a     9.97180
_cell_length_b     8.08993
_cell_length_c     7.79371
_cell_angle_alpha  83.72280
_cell_angle_beta   61.77038
_cell_angle_gamma  84.54273
_cell_volume       549.94846
_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 0.66201 0.69946 0.60428 1.00000
  Ba2 Ba 0.33799 0.30055 0.39572 1.00000
  Hg1 Hg 0.00000 0.50001 1.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Hg3 Hg 0.50000 0.00000 0.00000 1.00000
  Hg4 Hg 0.31957 0.99000 0.76237 1.00000
  Hg5 Hg 0.68243 0.32170 0.88573 1.00000
  Hg6 Hg 0.00605 0.84002 0.14444 1.00000
  Hg7 Hg 0.31757 0.67831 0.11426 1.00000
  Hg8 Hg 0.99395 0.15997 0.85557 1.00000
  Hg9 Hg 0.68043 0.01000 0.23763 1.00000
  Hg10 Hg 0.34338 0.72836 0.50682 1.00000
  Hg11 Hg 0.35566 0.41588 0.83482 1.00000
  Hg12 Hg 0.96545 0.38023 0.39757 1.00000
  Hg13 Hg 0.65662 0.27164 0.49318 1.00000
  Hg14 Hg 0.64434 0.58413 0.16517 1.00000
  Hg15 Hg 0.03455 0.61977 0.60244 1.00000
  Au1 Au 0.80324 0.84446 0.86807 1.00000
  Au2 Au 0.19676 0.15553 0.13193 1.00000
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