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BeCu2AsO6

Alexandria ALEX

Alex-ID: agm004949321 · 空间群: P1 (#1)

基础信息

化学式
BeCu2AsO6
Alex-ID
agm004949321
元素数
4
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
99.48
ų
晶胞参数 a
4.9482
Å
晶胞参数 b
4.8683
Å
晶胞参数 c
5.4068
Å
α 角
64.74
°
β 角
68.19
°
γ 角
59.51
°

组成

元素组成(原子分数)
组成信息
化学式
BeCu2AsO6
Be
1.00 · 10.0%
Cu
2.00 · 20.0%
As
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1227
eV/atom
形成能
-1.4675
eV/atom
校正后总能量
-61.1194
eV
原始总能量
-56.9057
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0986
eV
费米能级态密度
2.0623
总磁矩
0.8149
μB

其他信息

原型 ID

ABC2D6_78_spg1

分解产物

Cu2AsO5 BeO

计算时间

2022-07-21 13:39:20.875055

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: agm004949321).

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 agm004949321
data_agm004949321
_cell_length_a     4.94817
_cell_length_b     4.86825
_cell_length_c     5.40677
_cell_angle_alpha  64.74385
_cell_angle_beta   68.19386
_cell_angle_gamma  59.51443
_cell_volume       99.48139
_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
  Be1 Be 0.73021 0.75200 0.75041 1.00000
  Cu1 Cu 0.54245 0.52195 0.42247 1.00000
  Cu2 Cu 0.00823 0.01645 0.96588 1.00000
  As1 As 0.32738 0.33384 0.01097 1.00000
  O1 O 0.60741 0.24100 0.20888 1.00000
  O2 O 0.27579 0.94704 0.19643 1.00000
  O3 O 0.98447 0.59563 0.20176 1.00000
  O4 O 0.42773 0.71202 0.74170 1.00000
  O5 O 0.69113 0.10402 0.74822 1.00000
  O6 O 0.06680 0.43766 0.76848 1.00000
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