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Cs7CaAu5O2

Alexandria ALEX

Alex-ID: agm005256320 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
Cs7CaAu5O2
Alex-ID
agm005256320
元素数
4
位点数
15
空间群
Cm (#8)
晶系
monoclinic
体积
627.66
ų
晶胞参数 a
10.6229
Å
晶胞参数 b
10.6229
Å
晶胞参数 c
6.2400
Å
α 角
74.92
°
β 角
74.92
°
γ 角
70.06
°

组成

元素组成（原子分数）
组成信息
化学式
Cs7CaAu5O2
Cs
7.00 · 46.7%
Ca
1.00 · 6.7%
Au
5.00 · 33.3%
O
2.00 · 13.3%

能量与稳定性

凸包上方能量
0.2974
eV/atom
形成能
-0.6263
eV/atom
校正后总能量
-43.6954
eV
原始总能量
-42.2909
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0396
eV
费米能级态密度
6.5546
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5D7_8_spg8

分解产物

Cs6Au4O CsAu CaO

计算时间

2023-05-07 01:08:06.176375

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: agm005256320).

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 agm005256320
data_agm005256320
_cell_length_a     10.62291
_cell_length_b     10.62291
_cell_length_c     6.23996
_cell_angle_alpha  74.92478
_cell_angle_beta   74.92478
_cell_angle_gamma  70.05816
_cell_volume       627.65779
_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
  Cs1 Cs 0.19823 0.53313 0.19838 1.00000
  Cs2 Cs 0.14356 0.81020 0.55831 1.00000
  Cs3 Cs 0.53313 0.19823 0.19838 1.00000
  Cs4 Cs 0.96640 0.34845 0.91351 1.00000
  Cs5 Cs 0.34845 0.96640 0.91351 1.00000
  Cs6 Cs 0.81020 0.14356 0.55831 1.00000
  Cs7 Cs 0.56991 0.56991 0.66568 1.00000
  Ca1 Ca 0.81408 0.81408 0.17745 1.00000
  Au1 Au 0.65518 0.65518 0.09759 1.00000
  Au2 Au 0.78560 0.78560 0.68463 1.00000
  Au3 Au 0.98576 0.98576 0.04191 1.00000
  Au4 Au 0.35780 0.35780 0.70934 1.00000
  Au5 Au 0.16961 0.16961 0.39502 1.00000
  O1 O 0.14452 0.81130 0.04868 1.00000
  O2 O 0.81130 0.14452 0.04868 1.00000
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