Ba3Ca(AuO3)2

Alexandria ALEX

Alex-ID: agm004664458 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式

Ba3Ca(AuO3)2

Alex-ID

agm004664458

元素数

位点数

空间群

P-3m1 (#164)

晶系

trigonal

体积

231.36

Å³

晶胞参数 a

6.2239

晶胞参数 b

6.2239

晶胞参数 c

6.8965

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Ba3Ca(AuO3)2

3.00 · 25.0%

1.00 · 8.3%

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.4170

eV/atom

形成能

-1.8438

eV/atom

校正后总能量

-66.1997

原始总能量

-61.9860

电子结构

间接带隙

0.0000

直接带隙

0.0002

费米能级态密度

8.5124

总磁矩

0.0008

μB

其他信息

原型 ID

AB2C3D6_27_spg164

分解产物

Ba2AuO3 Ba(AuO2)2 CaO Au

计算时间

2022-06-28 09:28:47.122991

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: agm004664458).

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 agm004664458
data_agm004664458
_cell_length_a     6.22391
_cell_length_b     6.22391
_cell_length_c     6.89652
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       231.35962
_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
  Ba1 Ba 0.33333 0.66667 0.63006 1.00000
  Ba2 Ba 0.66667 0.33333 0.36994 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.66667 0.33333 0.86251 1.00000
  Au2 Au 0.33333 0.66667 0.13749 1.00000
  O1 O 0.66646 0.83323 0.30254 1.00000
  O2 O 0.16677 0.33354 0.30254 1.00000
  O3 O 0.16677 0.83323 0.30254 1.00000
  O4 O 0.83323 0.66646 0.69746 1.00000
  O5 O 0.33354 0.16677 0.69746 1.00000
  O6 O 0.83323 0.16677 0.69746 1.00000

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