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Ca2In3Au2

Alexandria ALEX

Alex-ID: agm008679482 · 空间群: Cmmm (#65)

基础信息

化学式
Ca2In3Au2
Alex-ID
agm008679482
元素数
3
位点数
7
空间群
Cmmm (#65)
晶系
orthorhombic
体积
179.55
ų
晶胞参数 a
10.5209
Å
晶胞参数 b
10.5209
Å
晶胞参数 c
3.8659
Å
α 角
90.00
°
β 角
90.00
°
γ 角
155.19
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2In3Au2
Ca
2.00 · 28.6%
In
3.00 · 42.9%
Au
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0803
eV/atom
形成能
-0.4967
eV/atom
校正后总能量
-22.3448
eV
原始总能量
-22.3448
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
3.6867
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_1633_spg65

分解产物

CaIn2Au CaInAu

计算时间

2024-05-09 10:44:11.273676

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: agm008679482).

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 agm008679482
data_agm008679482
_cell_length_a     10.52085
_cell_length_b     10.52085
_cell_length_c     3.86590
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.19056
_cell_volume       179.55169
_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 0.16662 0.83338 0.00000 1.00000
  Ca2 Ca 0.83338 0.16662 0.00000 1.00000
  In1 In 0.42893 0.57107 0.50000 1.00000
  In2 In 0.57107 0.42893 0.50000 1.00000
  In3 In 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.29179 0.70821 0.50000 1.00000
  Au2 Au 0.70821 0.29179 0.50000 1.00000
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