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CsBO2

Alexandria ALEX

Alex-ID: agm005690692 · 空间群: Cmce (#64)

Alexandria Database API

基础信息

化学式
CsBO2
Alex-ID
agm005690692
元素数
3
位点数
16
空间群
Cmce (#64)
晶系
orthorhombic
体积
328.06
ų
晶胞参数 a
4.7468
Å
晶胞参数 b
7.3778
Å
晶胞参数 c
9.8934
Å
α 角
90.00
°
β 角
90.00
°
γ 角
108.77
°

组成

元素组成（原子分数）
组成信息
化学式
CsBO2
Cs
4.00 · 25.0%
B
4.00 · 25.0%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0565
eV/atom
形成能
-2.5598
eV/atom
校正后总能量
-110.7576
eV
原始总能量
-105.1393
eV

电子结构

间接带隙
3.5989
eV
直接带隙
3.5989
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_9030_spg64

分解产物

CsBO2

计算时间

2023-07-11 19:50:34.816635

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: agm005690692).

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 agm005690692
data_agm005690692
_cell_length_a     4.74683
_cell_length_b     7.37783
_cell_length_c     9.89339
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.76542
_cell_volume       328.06183
_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 0.13839 0.27677 0.56522 1.00000
  Cs2 Cs 0.86161 0.72323 0.43478 1.00000
  Cs3 Cs 0.36161 0.72323 0.06522 1.00000
  Cs4 Cs 0.63839 0.27677 0.93478 1.00000
  B1 B 0.41620 0.83241 0.70336 1.00000
  B2 B 0.58380 0.16759 0.29664 1.00000
  B3 B 0.08380 0.16759 0.20336 1.00000
  B4 B 0.91620 0.83241 0.79664 1.00000
  O1 O 0.15600 0.31199 0.11661 1.00000
  O2 O 0.84400 0.68801 0.88339 1.00000
  O3 O 0.34400 0.68801 0.61661 1.00000
  O4 O 0.65600 0.31199 0.38339 1.00000
  O5 O 0.21298 0.92597 0.75000 1.00000
  O6 O 0.28702 0.07403 0.25000 1.00000
  O7 O 0.78702 0.07403 0.25000 1.00000
  O8 O 0.71298 0.92597 0.75000 1.00000
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