Ca2Al4Ag3Hg

Alexandria ALEX

Alex-ID: agm004530751 · 空间群: P-4m2 (#115)

Alexandria Database API

基础信息

化学式

Ca2Al4Ag3Hg

Alex-ID

agm004530751

元素数

位点数

空间群

P-4m2 (#115)

晶系

tetragonal

体积

214.25

Å³

晶胞参数 a

4.3269

晶胞参数 b

4.3269

晶胞参数 c

11.4439

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

Ca2Al4Ag3Hg

2.00 · 20.0%

4.00 · 40.0%

3.00 · 30.0%

1.00 · 10.0%

能量与稳定性

凸包上方能量

0.0652

eV/atom

形成能

-0.2390

eV/atom

校正后总能量

-30.2911

原始总能量

-30.2911

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.3488

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D4_7_spg115

分解产物

Ca2(AlAg3)3 Ca3Hg4 CaHg3 CaAl3Ag2

计算时间

2022-06-21 01:16:47.367064

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: agm004530751).

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 agm004530751
data_agm004530751
_cell_length_a     4.32691
_cell_length_b     4.32691
_cell_length_c     11.44386
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.25322
_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
  Ca1 Ca 0.50000 0.00000 0.24573 1.00000
  Ca2 Ca 0.00000 0.50000 0.75427 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.64120 1.00000
  Al4 Al 0.00000 0.50000 0.35880 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.50000 0.00000 0.86395 1.00000
  Ag3 Ag 0.00000 0.50000 0.13605 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000

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