Ca4Hg2Au5

Alexandria ALEX

Alex-ID: agm005677401 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式

Ca4Hg2Au5

Alex-ID

agm005677401

元素数

位点数

空间群

P2/m (#10)

晶系

monoclinic

体积

271.26

Å³

晶胞参数 a

3.7762

晶胞参数 b

7.7284

晶胞参数 c

9.8369

α 角

109.11

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

Ca4Hg2Au5

4.00 · 36.4%

2.00 · 18.2%

5.00 · 45.5%

能量与稳定性

凸包上方能量

0.0345

eV/atom

形成能

-0.6467

eV/atom

校正后总能量

-32.2306

原始总能量

-32.2306

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.4231

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C5_709_spg10

分解产物

CaHgAu Ca2HgAu2 Ca3Au5

计算时间

2023-06-21 10:48:22.042208

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: agm005677401).

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 agm005677401
data_agm005677401
_cell_length_a     3.77616
_cell_length_b     7.72838
_cell_length_c     9.83693
_cell_angle_alpha  109.10762
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.26100
_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 0.24367 0.72347 1.00000
  Ca2 Ca 0.50000 0.74846 0.85464 1.00000
  Ca3 Ca 0.50000 0.75633 0.27653 1.00000
  Ca4 Ca 0.50000 0.25154 0.14536 1.00000
  Hg1 Hg 0.00000 0.86084 0.58977 1.00000
  Hg2 Hg 0.00000 0.13916 0.41023 1.00000
  Au1 Au 0.00000 0.50442 0.35828 1.00000
  Au2 Au 0.00000 0.90999 0.10696 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
  Au4 Au 0.00000 0.09001 0.89304 1.00000
  Au5 Au 0.00000 0.49558 0.64172 1.00000

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