Ba3Mg7Hg4

Alexandria ALEX

Alex-ID: agm005705193 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ba3Mg7Hg4

Alex-ID

agm005705193

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

404.01

Å³

晶胞参数 a

5.0653

晶胞参数 b

9.4840

晶胞参数 c

9.6977

α 角

66.03

β 角

74.86

γ 角

74.51

组成

元素组成（原子分数）

组成信息

化学式

Ba3Mg7Hg4

3.00 · 21.4%

7.00 · 50.0%

4.00 · 28.6%

能量与稳定性

凸包上方能量

0.0235

eV/atom

形成能

-0.2644

eV/atom

校正后总能量

-22.0763

原始总能量

-22.0763

电子结构

间接带隙

0.0000

直接带隙

0.0220

费米能级态密度

8.1329

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C7_31_spg12

分解产物

Ba(Mg2Hg)2 BaMgHg Ba2Mg17

计算时间

2023-06-29 16:55:44.715485

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: agm005705193).

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 agm005705193
data_agm005705193
_cell_length_a     5.06533
_cell_length_b     9.48403
_cell_length_c     9.69769
_cell_angle_alpha  66.02562
_cell_angle_beta   74.86099
_cell_angle_gamma  74.51148
_cell_volume       404.01136
_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 0.29971 0.19810 0.20248 1.00000
  Ba2 Ba 0.70029 0.80190 0.79752 1.00000
  Ba3 Ba 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.32761 0.82728 0.51750 1.00000
  Mg2 Mg 0.49652 0.19471 0.81225 1.00000
  Mg3 Mg 0.85159 0.37115 0.92566 1.00000
  Mg4 Mg 0.67239 0.17272 0.48250 1.00000
  Mg5 Mg 0.14841 0.62885 0.07434 1.00000
  Mg6 Mg 0.00000 0.00000 0.00000 1.00000
  Mg7 Mg 0.50348 0.80529 0.18775 1.00000
  Hg1 Hg 0.66011 0.47395 0.20583 1.00000
  Hg2 Hg 0.33989 0.52605 0.79417 1.00000
  Hg3 Hg 0.87534 0.91290 0.33643 1.00000
  Hg4 Hg 0.12466 0.08710 0.66357 1.00000

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