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CaAsO6

Alexandria ALEX

Alex-ID: agm005265752 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式
CaAsO6
Alex-ID
agm005265752
元素数
3
位点数
16
空间群
Cc (#9)
晶系
monoclinic
体积
227.07
ų
晶胞参数 a
7.6428
Å
晶胞参数 b
7.6428
Å
晶胞参数 c
5.9231
Å
α 角
76.40
°
β 角
76.40
°
γ 角
128.62
°

组成

元素组成（原子分数）
组成信息
化学式
CaAsO6
Ca
2.00 · 12.5%
As
2.00 · 12.5%
O
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.4459
eV/atom
形成能
-1.4236
eV/atom
校正后总能量
-95.5795
eV
原始总能量
-87.1521
eV

电子结构

间接带隙
0.4350
eV
直接带隙
0.4350
eV
费米能级态密度
-0.0074
总磁矩
6.0086
μB

其他信息

原型 ID

ABC6_159_spg9

分解产物

Ca5As3O14 Ca(AsO3)2 CaO10

计算时间

2023-05-07 10:28:16.101880

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: agm005265752).

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 agm005265752
data_agm005265752
_cell_length_a     7.64282
_cell_length_b     7.64282
_cell_length_c     5.92311
_cell_angle_alpha  76.39766
_cell_angle_beta   76.39766
_cell_angle_gamma  128.62119
_cell_volume       227.07422
_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 0.82202 0.64497 0.71482 1.00000
  Ca2 Ca 0.64497 0.82202 0.21482 1.00000
  As1 As 0.33782 0.15213 0.75963 1.00000
  As2 As 0.15213 0.33782 0.25963 1.00000
  O1 O 0.99285 0.36782 0.05667 1.00000
  O2 O 0.36782 0.99285 0.55667 1.00000
  O3 O 0.01453 0.94805 0.88025 1.00000
  O4 O 0.94805 0.01453 0.38025 1.00000
  O5 O 0.03710 0.65125 0.32861 1.00000
  O6 O 0.65125 0.03710 0.82861 1.00000
  O7 O 0.91112 0.47384 0.10449 1.00000
  O8 O 0.47384 0.91112 0.60449 1.00000
  O9 O 0.52859 0.46380 0.52757 1.00000
  O10 O 0.46380 0.52859 0.02757 1.00000
  O11 O 0.47807 0.16824 0.94895 1.00000
  O12 O 0.16824 0.47807 0.44895 1.00000
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