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AcBi(BO3)2

Alexandria ALEX

Alex-ID: agm004944697 · 空间群: C2/c (#15)

基础信息

化学式
AcBi(BO3)2
Alex-ID
agm004944697
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
270.08
ų
晶胞参数 a
6.5884
Å
晶胞参数 b
6.5884
Å
晶胞参数 c
6.6595
Å
α 角
102.22
°
β 角
102.22
°
γ 角
98.86
°

组成

元素组成(原子分数)
组成信息
化学式
AcBi(BO3)2
Ac
2.00 · 10.0%
Bi
2.00 · 10.0%
B
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0354
eV/atom
形成能
-2.8797
eV/atom
校正后总能量
-159.7804
eV
原始总能量
-151.3529
eV

电子结构

间接带隙
3.9825
eV
直接带隙
4.1455
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_120_spg15

分解产物

BiBO3 AcBO3

计算时间

2022-07-17 20:26:37.637275

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: agm004944697).

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 agm004944697
data_agm004944697
_cell_length_a     6.58839
_cell_length_b     6.58839
_cell_length_c     6.65946
_cell_angle_alpha  102.21836
_cell_angle_beta   102.21836
_cell_angle_gamma  98.85502
_cell_volume       270.07755
_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
  Ac1 Ac 0.14983 0.85017 0.25000 1.00000
  Ac2 Ac 0.85017 0.14983 0.75000 1.00000
  Bi1 Bi 0.59883 0.40117 0.25000 1.00000
  Bi2 Bi 0.40117 0.59883 0.75000 1.00000
  B1 B 0.36067 0.11895 0.72446 1.00000
  B2 B 0.88105 0.63933 0.77554 1.00000
  B3 B 0.63933 0.88105 0.27554 1.00000
  B4 B 0.11895 0.36067 0.22446 1.00000
  O1 O 0.91563 0.39375 0.15207 1.00000
  O2 O 0.60625 0.08437 0.34793 1.00000
  O3 O 0.08437 0.60625 0.84793 1.00000
  O4 O 0.39375 0.91563 0.65207 1.00000
  O5 O 0.17946 0.18601 0.11854 1.00000
  O6 O 0.81399 0.82054 0.38146 1.00000
  O7 O 0.82054 0.81399 0.88146 1.00000
  O8 O 0.18601 0.17946 0.61854 1.00000
  O9 O 0.26776 0.52082 0.37789 1.00000
  O10 O 0.47918 0.73224 0.12211 1.00000
  O11 O 0.73224 0.47918 0.62211 1.00000
  O12 O 0.52082 0.26776 0.87789 1.00000
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