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Ca7(InAg)2

Alexandria ALEX

Alex-ID: agm003323932 · 空间群: Cmmm (#65)

基础信息

化学式
Ca7(InAg)2
Alex-ID
agm003323932
元素数
3
位点数
11
空间群
Cmmm (#65)
晶系
orthorhombic
体积
373.13
ų
晶胞参数 a
7.1861
Å
晶胞参数 b
7.6474
Å
晶胞参数 c
7.1861
Å
α 角
89.99
°
β 角
109.12
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
Ca7(InAg)2
Ca
7.00 · 63.6%
In
2.00 · 18.2%
Ag
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1734
eV/atom
形成能
-0.1692
eV/atom
校正后总能量
-27.1172
eV
原始总能量
-27.1172
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0366
eV
费米能级态密度
9.0708
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C7_243_spg65

分解产物

Ca5InAg2 CaIn Ca8In3

计算时间

2022-01-24 03:21:00.016193

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: agm003323932).

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 agm003323932
data_agm003323932
_cell_length_a     7.18608
_cell_length_b     7.64738
_cell_length_c     7.18608
_cell_angle_alpha  89.98944
_cell_angle_beta   109.11692
_cell_angle_gamma  90.01056
_cell_volume       373.13036
_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 0.99978 0.27151 0.50034 1.00000
  Ca2 Ca 0.50034 0.72849 0.99978 1.00000
  Ca3 Ca 0.00022 0.72849 0.49966 1.00000
  Ca4 Ca 0.49966 0.27151 0.00022 1.00000
  Ca5 Ca 0.00000 0.00000 0.00000 1.00000
  Ca6 Ca 0.50023 0.74701 0.49977 1.00000
  Ca7 Ca 0.49977 0.25299 0.50023 1.00000
  In1 In 0.82660 0.50000 0.82660 1.00000
  In2 In 0.17340 0.50000 0.17340 1.00000
  Ag1 Ag 0.70722 0.99998 0.29278 1.00000
  Ag2 Ag 0.29278 0.00002 0.70722 1.00000
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