Ca5Ga4Au

Alexandria ALEX

Alex-ID: agm006116769 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

Ca5Ga4Au

Alex-ID

agm006116769

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

246.46

Å³

晶胞参数 a

3.6910

晶胞参数 b

3.6910

晶胞参数 c

18.0910

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ca5Ga4Au

5.00 · 50.0%

4.00 · 40.0%

1.00 · 10.0%

能量与稳定性

凸包上方能量

0.0363

eV/atom

形成能

-0.5017

eV/atom

校正后总能量

-30.4219

原始总能量

-30.4219

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.2489

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C5_447_spg47

分解产物

CaGa Ca3Ga5 Ca3Au2

计算时间

2023-10-10 18:31:06

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: agm006116769).

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 agm006116769
data_agm006116769
_cell_length_a     3.69099
_cell_length_b     3.69099
_cell_length_c     18.09101
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.46070
_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 0.50000 0.50000 0.09950 1.00000
  Ca2 Ca 0.50000 0.50000 0.30047 1.00000
  Ca3 Ca 0.50000 0.50000 0.50000 1.00000
  Ca4 Ca 0.50000 0.50000 0.69953 1.00000
  Ca5 Ca 0.50000 0.50000 0.90050 1.00000
  Ga1 Ga 0.00000 0.00000 0.20342 1.00000
  Ga2 Ga 0.00000 0.00000 0.39826 1.00000
  Ga3 Ga 0.00000 0.00000 0.60174 1.00000
  Ga4 Ga 0.00000 0.00000 0.79658 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000

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