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CaInAu4

Alexandria ALEX

Alex-ID: agm003741981 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
CaInAu4
Alex-ID
agm003741981
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
258.18
ų
晶胞参数 a
4.0997
Å
晶胞参数 b
6.7199
Å
晶胞参数 c
9.5931
Å
α 角
90.00
°
β 角
102.34
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CaInAu4
Ca
2.00 · 16.7%
In
2.00 · 16.7%
Au
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0316
eV/atom
形成能
-0.4307
eV/atom
校正后总能量
-40.9311
eV
原始总能量
-40.9311
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.9111
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1094_spg63

分解产物

Ca14Au51 InAu Ca4In3Au10

计算时间

2022-04-18 07:30:53.103665

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: agm003741981).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm003741981
data_agm003741981
_cell_length_a     4.09966
_cell_length_b     6.71995
_cell_length_c     9.59314
_cell_angle_alpha  90.00000
_cell_angle_beta   102.33789
_cell_angle_gamma  90.00000
_cell_volume       258.18226
_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 0.09519 0.25000 0.19038 1.00000
  Ca2 Ca 0.90481 0.75000 0.80962 1.00000
  In1 In 0.23939 0.75000 0.47879 1.00000
  In2 In 0.76061 0.25000 0.52121 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.50000 0.00000 0.00000 1.00000
  Au3 Au 0.65518 0.95873 0.31035 1.00000
  Au4 Au 0.34482 0.04127 0.68965 1.00000
  Au5 Au 0.34482 0.45873 0.68965 1.00000
  Au6 Au 0.65518 0.54127 0.31035 1.00000
  Au7 Au 0.06615 0.75000 0.13230 1.00000
  Au8 Au 0.93385 0.25000 0.86770 1.00000
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