Ba6Si4Hg(AuS8)2

Alexandria ALEX

Alex-ID: agm010915992 · 空间群: I-42d (#122)

Alexandria Database API

基础信息

化学式

Ba6Si4Hg(AuS8)2

Alex-ID

agm010915992

元素数

位点数

空间群

I-42d (#122)

晶系

tetragonal

体积

1,571.31

Å³

晶胞参数 a

12.6883

晶胞参数 b

12.6883

晶胞参数 c

12.6858

α 角

71.51

β 角

108.49

γ 角

68.57

组成

元素组成（原子分数）

组成信息

化学式

Ba6Si4Hg(AuS8)2

12.00 · 20.7%

8.00 · 13.8%

2.00 · 3.4%

4.00 · 6.9%

32.00 · 55.2%

能量与稳定性

凸包上方能量

0.0188

eV/atom

形成能

-1.6157

eV/atom

校正后总能量

-306.0757

原始总能量

-284.8449

电子结构

间接带隙

1.8949

直接带隙

1.9242

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D6E16_6_spg122

分解产物

Hg(AuS)2 SiS2 Ba2SiS4

计算时间

2025-01-03 14:17:13

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: agm010915992).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010915992
data_agm010915992
_cell_length_a     12.68831
_cell_length_b     12.68831
_cell_length_c     12.68581
_cell_angle_alpha  71.51318
_cell_angle_beta   108.48682
_cell_angle_gamma  68.56878
_cell_volume       1571.30935
_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 0.65338 0.09675 0.00012 1.00000
  Ba2 Ba 0.15198 0.87504 0.77706 1.00000
  Ba3 Ba 0.62487 0.90155 0.72349 1.00000
  Ba4 Ba 0.86003 0.87523 0.48526 1.00000
  Ba5 Ba 0.12496 0.84802 0.27706 1.00000
  Ba6 Ba 0.34621 0.40330 0.99944 1.00000
  Ba7 Ba 0.62507 0.60953 0.01541 1.00000
  Ba8 Ba 0.09845 0.37513 0.22349 1.00000
  Ba9 Ba 0.59670 0.65379 0.49944 1.00000
  Ba10 Ba 0.12477 0.13997 0.98526 1.00000
  Ba11 Ba 0.90325 0.34662 0.50012 1.00000
  Ba12 Ba 0.39047 0.37493 0.51541 1.00000
  Si1 Si 0.33394 0.11792 0.75345 1.00000
  Si2 Si 0.83077 0.12073 0.74689 1.00000
  Si3 Si 0.41932 0.08415 0.29828 1.00000
  Si4 Si 0.36780 0.62920 0.70170 1.00000
  Si5 Si 0.37080 0.63220 0.20170 1.00000
  Si6 Si 0.91585 0.58068 0.79828 1.00000
  Si7 Si 0.88208 0.66606 0.25345 1.00000
  Si8 Si 0.87927 0.16923 0.24689 1.00000
  Hg1 Hg 0.25016 0.00006 0.50024 1.00000
  Hg2 Hg 0.99994 0.74984 0.00024 1.00000
  Au1 Au 0.56069 0.87497 0.18581 1.00000
  Au2 Au 0.12503 0.43931 0.68581 1.00000
  Au3 Au 0.68889 0.37500 0.81396 1.00000
  Au4 Au 0.62500 0.31111 0.31396 1.00000
  S1 S 0.16682 0.12109 0.75527 1.00000
  S2 S 0.34990 0.80207 0.20904 1.00000
  S3 S 0.00131 0.96602 0.93095 1.00000
  S4 S 0.42211 0.09288 0.12435 1.00000
  S5 S 0.66184 0.12563 0.74497 1.00000
  S6 S 0.24880 0.07061 0.28267 1.00000
  S7 S 0.85922 0.09996 0.59793 1.00000
  S8 S 0.03398 0.99869 0.43095 1.00000
  S9 S 0.51108 0.94814 0.90242 1.00000
  S10 S 0.21609 0.60288 0.21777 1.00000
  S11 S 0.92939 0.75120 0.78267 1.00000
  S12 S 0.85287 0.67940 0.06940 1.00000
  S13 S 0.19793 0.65010 0.70904 1.00000
  S14 S 0.37111 0.62425 0.53775 1.00000
  S15 S 0.58824 0.91725 0.46229 1.00000
  S16 S 0.87891 0.83318 0.25527 1.00000
  S17 S 0.39712 0.78391 0.71777 1.00000
  S18 S 0.73847 0.60901 0.79052 1.00000
  S19 S 0.08275 0.41176 0.96229 1.00000
  S20 S 0.37575 0.62889 0.03775 1.00000
  S21 S 0.90712 0.57789 0.62435 1.00000
  S22 S 0.34297 0.28288 0.76528 1.00000
  S23 S 0.05186 0.48892 0.40242 1.00000
  S24 S 0.71712 0.65703 0.26528 1.00000
  S25 S 0.53256 0.45227 0.87557 1.00000
  S26 S 0.82779 0.29758 0.73499 1.00000
  S27 S 0.70242 0.17221 0.23499 1.00000
  S28 S 0.90004 0.14078 0.09793 1.00000
  S29 S 0.32060 0.14713 0.56940 1.00000
  S30 S 0.54773 0.46744 0.37557 1.00000
  S31 S 0.87437 0.33816 0.24497 1.00000
  S32 S 0.39099 0.26153 0.29052 1.00000

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