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Hg6WO8

Alexandria ALEX

Alex-ID: agm072140839 · 空间群: P1 (#1)

基础信息

化学式
Hg6WO8
Alex-ID
agm072140839
元素数
3
位点数
15
空间群
P1 (#1)
晶系
triclinic
体积
273.08
ų
晶胞参数 a
6.4027
Å
晶胞参数 b
6.6640
Å
晶胞参数 c
6.5438
Å
α 角
96.18
°
β 角
92.43
°
γ 角
99.72
°

组成

元素组成(原子分数)
组成信息
化学式
Hg6WO8
Hg
6.00 · 40.0%
W
1.00 · 6.7%
O
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0596
eV/atom
形成能
-0.9282
eV/atom
校正后总能量
-68.7077
eV
原始总能量
-58.7384
eV

电子结构

间接带隙
1.3382
eV
直接带隙
1.3784
eV
费米能级态密度
-0.0008
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_1121_spg1

分解产物

Hg2WO4 HgO

计算时间

2024-10-07 01:51:18.535968

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: agm072140839).

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 agm072140839
data_agm072140839
_cell_length_a     6.40268
_cell_length_b     6.66405
_cell_length_c     6.54376
_cell_angle_alpha  96.17645
_cell_angle_beta   92.42999
_cell_angle_gamma  99.72051
_cell_volume       273.07857
_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
  Hg1 Hg 0.33577 0.59170 0.17673 1.00000
  Hg2 Hg 0.55330 0.16118 0.23272 1.00000
  Hg3 Hg 0.05639 0.31684 0.60745 1.00000
  Hg4 Hg 0.59977 0.38666 0.73996 1.00000
  Hg5 Hg 0.40220 0.86089 0.67920 1.00000
  Hg6 Hg 0.83833 0.71534 0.44138 1.00000
  W1 W 0.05248 0.06292 0.03825 1.00000
  O1 O 0.23785 0.34262 0.95696 1.00000
  O2 O 0.88875 0.82592 0.08370 1.00000
  O3 O 0.23119 0.12744 0.30115 1.00000
  O4 O 0.30951 0.91712 0.97018 1.00000
  O5 O 0.97462 0.04070 0.74590 1.00000
  O6 O 0.54431 0.81701 0.39789 1.00000
  O7 O 0.86066 0.23575 0.14650 1.00000
  O8 O 0.11484 0.59806 0.48195 1.00000
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