GaHg28

Alexandria ALEX

Alex-ID: agm017397365 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

GaHg28

Alex-ID

agm017397365

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

837.55

Å³

晶胞参数 a

7.9404

晶胞参数 b

10.3853

晶胞参数 c

11.5649

α 角

110.77

β 角

110.07

γ 角

83.52

组成

元素组成（原子分数）

组成信息

化学式

GaHg28

1.00 · 3.4%

28.00 · 96.6%

能量与稳定性

凸包上方能量

0.0656

eV/atom

形成能

0.0656

eV/atom

校正后总能量

-11.2339

原始总能量

-11.2339

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.9511

总磁矩

0.0000

μB

其他信息

原型 ID

AB28_9_spg1

分解产物

Hg Ga

计算时间

2025-03-22 23:22:56.599570

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: agm017397365).

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 agm017397365
data_agm017397365
_cell_length_a     7.94045
_cell_length_b     10.38532
_cell_length_c     11.56486
_cell_angle_alpha  110.76713
_cell_angle_beta   110.06675
_cell_angle_gamma  83.51947
_cell_volume       837.54862
_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
  Ga1 Ga 0.51087 0.28964 0.16077 1.00000
  Hg1 Hg 0.79256 0.54190 0.56563 1.00000
  Hg2 Hg 0.42891 0.80003 0.81651 1.00000
  Hg3 Hg 0.15685 0.39374 0.18345 1.00000
  Hg4 Hg 0.66213 0.06543 0.95350 1.00000
  Hg5 Hg 0.87221 0.81748 0.52666 1.00000
  Hg6 Hg 0.97901 0.17895 0.89395 1.00000
  Hg7 Hg 0.75082 0.44180 0.02767 1.00000
  Hg8 Hg 0.21011 0.15988 0.46842 1.00000
  Hg9 Hg 0.40440 0.89691 0.33237 1.00000
  Hg10 Hg 0.21884 0.54147 0.77705 1.00000
  Hg11 Hg 0.98490 0.92253 0.12936 1.00000
  Hg12 Hg 0.50705 0.29472 0.41599 1.00000
  Hg13 Hg 0.33281 0.02913 0.09813 1.00000
  Hg14 Hg 0.01884 0.85055 0.83086 1.00000
  Hg15 Hg 0.89258 0.24676 0.25919 1.00000
  Hg16 Hg 0.14402 0.49742 0.48047 1.00000
  Hg17 Hg 0.42902 0.71419 0.52382 1.00000
  Hg18 Hg 0.21615 0.00608 0.66364 1.00000
  Hg19 Hg 0.59844 0.58391 0.27833 1.00000
  Hg20 Hg 0.61736 0.03202 0.65437 1.00000
  Hg21 Hg 0.34548 0.30019 0.89580 1.00000
  Hg22 Hg 0.03498 0.71505 0.29909 1.00000
  Hg23 Hg 0.54989 0.35503 0.71203 1.00000
  Hg24 Hg 0.78162 0.03448 0.37315 1.00000
  Hg25 Hg 0.21000 0.62097 0.06090 1.00000
  Hg26 Hg 0.94185 0.27701 0.65430 1.00000
  Hg27 Hg 0.61037 0.76539 0.10073 1.00000
  Hg28 Hg 0.79792 0.62736 0.86385 1.00000

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