导航

HEAS Data Platform · 材料科学计算数据库

Ca4InAu

Alexandria ALEX

Alex-ID: agm005808199 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
Ca4InAu
Alex-ID
agm005808199
元素数
3
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
372.21
ų
晶胞参数 a
5.8094
Å
晶胞参数 b
7.2803
Å
晶胞参数 c
9.7756
Å
α 角
90.00
°
β 角
115.81
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ca4InAu
Ca
8.00 · 66.7%
In
2.00 · 16.7%
Au
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0568
eV/atom
形成能
-0.4496
eV/atom
校正后总能量
-33.5058
eV
原始总能量
-33.5058
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0392
eV
费米能级态密度
10.3799
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1227_spg11

分解产物

Ca8In3 Ca5InAu2 Ca7Au3

计算时间

2023-07-27 08:27:19.467617

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: agm005808199).

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 agm005808199
data_agm005808199
_cell_length_a     5.80944
_cell_length_b     7.28032
_cell_length_c     9.77561
_cell_angle_alpha  90.00000
_cell_angle_beta   115.81177
_cell_angle_gamma  90.00000
_cell_volume       372.20508
_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 0.58770 0.25000 0.43511 1.00000
  Ca2 Ca 0.41230 0.75000 0.56489 1.00000
  Ca3 Ca 0.65446 0.25000 0.87163 1.00000
  Ca4 Ca 0.34554 0.75000 0.12837 1.00000
  Ca5 Ca 0.92305 0.01232 0.24358 1.00000
  Ca6 Ca 0.07695 0.51232 0.75642 1.00000
  Ca7 Ca 0.92305 0.48768 0.24358 1.00000
  Ca8 Ca 0.07695 0.98768 0.75642 1.00000
  In1 In 0.30086 0.25000 0.07378 1.00000
  In2 In 0.69914 0.75000 0.92622 1.00000
  Au1 Au 0.18085 0.25000 0.54331 1.00000
  Au2 Au 0.81915 0.75000 0.45669 1.00000
获取直接链接