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Ca2BAsO8

Alexandria ALEX

Alex-ID: agm005288433 · 空间群: I-4m2 (#119)

Alexandria Database API

基础信息

化学式
Ca2BAsO8
Alex-ID
agm005288433
元素数
4
位点数
12
空间群
I-4m2 (#119)
晶系
tetragonal
体积
162.48
ų
晶胞参数 a
5.9739
Å
晶胞参数 b
5.9739
Å
晶胞参数 c
5.9739
Å
α 角
106.30
°
β 角
106.30
°
γ 角
116.03
°

组成

元素组成（原子分数）
组成信息
化学式
Ca2BAsO8
Ca
2.00 · 16.7%
B
1.00 · 8.3%
As
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.3189
eV/atom
形成能
-2.1396
eV/atom
校正后总能量
-80.6718
eV
原始总能量
-75.0535
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.8881
总磁矩
4.0253
μB

其他信息

原型 ID

ABC2D8_111_spg119

分解产物

Ca5As3O14 Ca2B6O11 Ca(AsO3)2 CaO10

计算时间

2023-04-21 12:34:16.438106

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: agm005288433).

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 agm005288433
data_agm005288433
_cell_length_a     5.97387
_cell_length_b     5.97387
_cell_length_c     5.97387
_cell_angle_alpha  106.29591
_cell_angle_beta   106.29591
_cell_angle_gamma  116.02758
_cell_volume       162.48462
_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 0.00000 1.00000
  Ca2 Ca 0.75000 0.25000 0.50000 1.00000
  B1 B 0.25000 0.75000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  O1 O 0.82620 0.64223 0.81445 1.00000
  O2 O 0.82779 0.01175 0.18555 1.00000
  O3 O 0.98825 0.17380 0.81604 1.00000
  O4 O 0.35777 0.17221 0.18396 1.00000
  O5 O 0.38214 0.71683 0.33588 1.00000
  O6 O 0.38095 0.04626 0.66412 1.00000
  O7 O 0.95374 0.61786 0.33470 1.00000
  O8 O 0.28317 0.61905 0.66530 1.00000
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