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HfHg6As4Cl7

Alexandria ALEX

Alex-ID: agm021374577 · 空间群: Pa-3 (#205)

Alexandria Database API

基础信息

化学式
HfHg6As4Cl7
Alex-ID
agm021374577
元素数
4
位点数
72
空间群
Pa-3 (#205)
晶系
cubic
体积
2,019.84
ų
晶胞参数 a
12.6329
Å
晶胞参数 b
12.6388
Å
晶胞参数 c
12.6505
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
HfHg6As4Cl7
Hf
4.00 · 5.6%
Hg
24.00 · 33.3%
As
16.00 · 22.2%
Cl
28.00 · 38.9%

能量与稳定性

凸包上方能量
0.0237
eV/atom
形成能
-0.9193
eV/atom
校正后总能量
-224.1632
eV
原始总能量
-224.1632
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
12.9883
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C6D7_0_spg205

分解产物

HgCl HfHg4(AsCl3)2 As Hg

计算时间

2025-02-02 01:14:22

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: agm021374577).

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 agm021374577
data_agm021374577
_cell_length_a     12.63292
_cell_length_b     12.63885
_cell_length_c     12.65047
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2019.84448
_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
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  Hf2 Hf 0.00000 0.00000 0.50000 1.00000
  Hf3 Hf 0.00000 0.50000 0.00000 1.00000
  Hf4 Hf 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.54997 0.31233 0.18764 1.00000
  Hg2 Hg 0.68739 0.44976 0.81242 1.00000
  Hg3 Hg 0.31261 0.55024 0.18758 1.00000
  Hg4 Hg 0.95003 0.31233 0.68764 1.00000
  Hg5 Hg 0.54997 0.81233 0.31236 1.00000
  Hg6 Hg 0.81261 0.94976 0.18758 1.00000
  Hg7 Hg 0.18739 0.05024 0.81242 1.00000
  Hg8 Hg 0.45003 0.18767 0.68764 1.00000
  Hg9 Hg 0.31243 0.31284 0.95014 1.00000
  Hg10 Hg 0.45003 0.68767 0.81236 1.00000
  Hg11 Hg 0.04997 0.18767 0.18764 1.00000
  Hg12 Hg 0.04997 0.68767 0.31236 1.00000
  Hg13 Hg 0.31261 0.05024 0.31242 1.00000
  Hg14 Hg 0.18757 0.81284 0.04986 1.00000
  Hg15 Hg 0.18739 0.55024 0.68758 1.00000
  Hg16 Hg 0.81243 0.18716 0.95014 1.00000
  Hg17 Hg 0.68739 0.94976 0.68758 1.00000
  Hg18 Hg 0.81243 0.68716 0.54986 1.00000
  Hg19 Hg 0.31243 0.81284 0.54986 1.00000
  Hg20 Hg 0.81261 0.44976 0.31242 1.00000
  Hg21 Hg 0.18757 0.31284 0.45014 1.00000
  Hg22 Hg 0.68757 0.68716 0.04986 1.00000
  Hg23 Hg 0.68757 0.18716 0.45014 1.00000
  Hg24 Hg 0.95003 0.81233 0.81236 1.00000
  As1 As 0.73501 0.26466 0.26517 1.00000
  As2 As 0.14796 0.35226 0.64795 1.00000
  As3 As 0.85204 0.14774 0.14795 1.00000
  As4 As 0.23501 0.73534 0.23483 1.00000
  As5 As 0.73501 0.76466 0.23483 1.00000
  As6 As 0.85204 0.64774 0.35205 1.00000
  As7 As 0.26499 0.73534 0.73483 1.00000
  As8 As 0.35204 0.35226 0.14795 1.00000
  As9 As 0.76499 0.26466 0.76517 1.00000
  As10 As 0.23501 0.23534 0.26517 1.00000
  As11 As 0.14796 0.85226 0.85205 1.00000
  As12 As 0.64796 0.64774 0.85205 1.00000
  As13 As 0.26499 0.23534 0.76517 1.00000
  As14 As 0.35204 0.85226 0.35205 1.00000
  As15 As 0.76499 0.76466 0.73483 1.00000
  As16 As 0.64796 0.14774 0.64795 1.00000
  Cl1 Cl 0.04977 0.45946 0.18387 1.00000
  Cl2 Cl 0.81596 0.95023 0.45927 1.00000
  Cl3 Cl 0.95023 0.54054 0.81613 1.00000
  Cl4 Cl 0.00000 0.50000 0.50000 1.00000
  Cl5 Cl 0.04061 0.31595 0.95043 1.00000
  Cl6 Cl 0.18404 0.54977 0.95927 1.00000
  Cl7 Cl 0.31596 0.54977 0.45927 1.00000
  Cl8 Cl 0.45023 0.45946 0.68387 1.00000
  Cl9 Cl 0.31596 0.04977 0.04073 1.00000
  Cl10 Cl 0.50000 0.00000 0.50000 1.00000
  Cl11 Cl 0.95023 0.04054 0.68387 1.00000
  Cl12 Cl 0.04977 0.95946 0.31613 1.00000
  Cl13 Cl 0.95939 0.18405 0.45043 1.00000
  Cl14 Cl 0.45939 0.81595 0.04957 1.00000
  Cl15 Cl 0.54977 0.04054 0.18387 1.00000
  Cl16 Cl 0.54061 0.18405 0.95043 1.00000
  Cl17 Cl 0.04061 0.81595 0.54957 1.00000
  Cl18 Cl 0.50000 0.50000 0.00000 1.00000
  Cl19 Cl 0.45023 0.95946 0.81613 1.00000
  Cl20 Cl 0.81596 0.45023 0.04073 1.00000
  Cl21 Cl 0.45939 0.31595 0.45043 1.00000
  Cl22 Cl 0.95939 0.68405 0.04957 1.00000
  Cl23 Cl 0.00000 0.00000 0.00000 1.00000
  Cl24 Cl 0.54061 0.68405 0.54957 1.00000
  Cl25 Cl 0.68404 0.95023 0.95927 1.00000
  Cl26 Cl 0.54977 0.54054 0.31613 1.00000
  Cl27 Cl 0.68404 0.45023 0.54073 1.00000
  Cl28 Cl 0.18404 0.04977 0.54073 1.00000
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