Ca3Au2

Alexandria ALEX

Alex-ID: agm005505502 · 空间群: Fdd2 (#43)

Alexandria Database API

基础信息

化学式

Ca3Au2

Alex-ID

agm005505502

元素数

位点数

空间群

Fdd2 (#43)

晶系

orthorhombic

体积

298.03

Å³

晶胞参数 a

8.4054

晶胞参数 b

8.4583

晶胞参数 c

6.4921

α 角

66.93

β 角

67.79

γ 角

45.28

组成

元素组成（原子分数）

组成信息

化学式

Ca3Au2

6.00 · 60.0%

4.00 · 40.0%

能量与稳定性

凸包上方能量

0.1680

eV/atom

形成能

-0.5528

eV/atom

校正后总能量

-30.6498

原始总能量

-30.6498

电子结构

间接带隙

0.0000

直接带隙

0.0973

费米能级态密度

4.3702

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3_116_spg109

分解产物

Ca3Au2

计算时间

2023-03-20 21:49:46.000011

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: agm005505502).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005505502
data_agm005505502
_cell_length_a     8.40538
_cell_length_b     8.45830
_cell_length_c     6.49209
_cell_angle_alpha  66.92749
_cell_angle_beta   67.78955
_cell_angle_gamma  45.28295
_cell_volume       298.02762
_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 0.54887 0.74426 0.25017 1.00000
  Ca2 Ca 0.45669 0.25017 0.74426 1.00000
  Ca3 Ca 0.50574 0.70113 0.79331 1.00000
  Ca4 Ca 0.99983 0.79331 0.70113 1.00000
  Ca5 Ca 0.87160 0.12840 0.12840 1.00000
  Ca6 Ca 0.12160 0.37840 0.37840 1.00000
  Au1 Au 0.82107 0.26661 0.61056 1.00000
  Au2 Au 0.30175 0.61056 0.26661 1.00000
  Au3 Au 0.98339 0.42893 0.94825 1.00000
  Au4 Au 0.63944 0.94825 0.42893 1.00000

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