Ca6HgAu3

Alexandria ALEX

Alex-ID: agm005991035 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Ca6HgAu3

Alex-ID

agm005991035

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

602.43

Å³

晶胞参数 a

4.4055

晶胞参数 b

11.1895

晶胞参数 c

12.9870

α 角

109.78

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

Ca6HgAu3

12.00 · 60.0%

2.00 · 10.0%

6.00 · 30.0%

能量与稳定性

凸包上方能量

0.0808

eV/atom

形成能

-0.5804

eV/atom

校正后总能量

-56.0187

原始总能量

-56.0187

电子结构

间接带隙

0.0000

直接带隙

0.0536

费米能级态密度

14.8814

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_56_spg11

分解产物

Ca3Au2 Ca5HgAu2 CaHg

计算时间

2023-09-13 05:59:02

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: agm005991035).

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 agm005991035
data_agm005991035
_cell_length_a     4.40547
_cell_length_b     11.18950
_cell_length_c     12.98697
_cell_angle_alpha  109.77824
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       602.42736
_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 0.75000 0.47757 0.61541 1.00000
  Ca2 Ca 0.25000 0.52243 0.38459 1.00000
  Ca3 Ca 0.75000 0.84899 0.09790 1.00000
  Ca4 Ca 0.25000 0.15101 0.90210 1.00000
  Ca5 Ca 0.75000 0.41444 0.08780 1.00000
  Ca6 Ca 0.25000 0.58556 0.91220 1.00000
  Ca7 Ca 0.75000 0.73856 0.31716 1.00000
  Ca8 Ca 0.25000 0.26144 0.68284 1.00000
  Ca9 Ca 0.75000 0.11280 0.43895 1.00000
  Ca10 Ca 0.25000 0.88720 0.56105 1.00000
  Ca11 Ca 0.75000 0.83548 0.79405 1.00000
  Ca12 Ca 0.25000 0.16452 0.20595 1.00000
  Hg1 Hg 0.75000 0.07281 0.70343 1.00000
  Hg2 Hg 0.25000 0.92719 0.29657 1.00000
  Au1 Au 0.75000 0.38327 0.83863 1.00000
  Au2 Au 0.25000 0.61673 0.16137 1.00000
  Au3 Au 0.75000 0.69346 0.53207 1.00000
  Au4 Au 0.25000 0.30654 0.46793 1.00000
  Au5 Au 0.75000 0.10277 0.03798 1.00000
  Au6 Au 0.25000 0.89723 0.96202 1.00000

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