Zr2InHg3

Alexandria ALEX

Alex-ID: agm005809290 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Zr2InHg3

Alex-ID

agm005809290

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

264.80

Å³

晶胞参数 a

6.0804

晶胞参数 b

10.6489

晶胞参数 c

7.4475

α 角

130.46

β 角

54.10

γ 角

131.33

组成

元素组成（原子分数）

组成信息

化学式

Zr2InHg3

4.00 · 33.3%

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0878

eV/atom

形成能

-0.0683

eV/atom

校正后总能量

-42.7175

原始总能量

-42.7175

电子结构

间接带隙

0.0000

直接带隙

0.0116

费米能级态密度

9.8900

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_3115_spg2

分解产物

Zr2InHg Hg

计算时间

2023-08-25 13:51:06.049440

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: agm005809290).

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

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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 agm005809290
data_agm005809290
_cell_length_a     6.08039
_cell_length_b     10.64893
_cell_length_c     7.44748
_cell_angle_alpha  130.45563
_cell_angle_beta   54.10096
_cell_angle_gamma  131.33290
_cell_volume       264.79893
_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
  Zr1 Zr 0.44984 0.01721 0.82760 1.00000
  Zr2 Zr 0.55016 0.98279 0.17240 1.00000
  Zr3 Zr 0.84907 0.64047 0.16808 1.00000
  Zr4 Zr 0.15093 0.35953 0.83192 1.00000
  In1 In 0.80529 0.68413 0.81317 1.00000
  In2 In 0.19471 0.31587 0.18683 1.00000
  Hg1 Hg 0.35858 0.64663 0.68601 1.00000
  Hg2 Hg 0.01560 0.97328 0.66755 1.00000
  Hg3 Hg 0.69948 0.30323 0.67773 1.00000
  Hg4 Hg 0.30052 0.69677 0.32227 1.00000
  Hg5 Hg 0.98440 0.02672 0.33245 1.00000
  Hg6 Hg 0.64142 0.35337 0.31399 1.00000

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