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BaO4

Alexandria ALEX

Alex-ID: agm005273203 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
BaO4
Alex-ID
agm005273203
元素数
2
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
356.15
ų
晶胞参数 a
10.2130
Å
晶胞参数 b
4.2806
Å
晶胞参数 c
8.3909
Å
α 角
76.14
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
BaO4
Ba
4.00 · 20.0%
O
16.00 · 80.0%

能量与稳定性

凸包上方能量
0.0144
eV/atom
形成能
-1.6375
eV/atom
校正后总能量
-119.7729
eV
原始总能量
-108.5363
eV

电子结构

间接带隙
0.0105
eV
直接带隙
0.1385
eV
费米能级态密度
8.5045
总磁矩
8.0022
μB

其他信息

原型 ID

AB4_568_spg14

分解产物

BaO4

计算时间

2023-04-16 09:44:38.097187

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: agm005273203).

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 agm005273203
data_agm005273203
_cell_length_a     10.21300
_cell_length_b     4.28063
_cell_length_c     8.39087
_cell_angle_alpha  76.13889
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       356.15021
_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
  Ba1 Ba 0.67381 0.71469 0.67342 1.00000
  Ba2 Ba 0.17381 0.28531 0.82658 1.00000
  Ba3 Ba 0.32619 0.28531 0.32658 1.00000
  Ba4 Ba 0.82619 0.71469 0.17342 1.00000
  O1 O 0.49137 0.23094 0.63947 1.00000
  O2 O 0.99137 0.76906 0.86053 1.00000
  O3 O 0.50863 0.76906 0.36053 1.00000
  O4 O 0.00863 0.23094 0.13947 1.00000
  O5 O 0.23497 0.88024 0.61658 1.00000
  O6 O 0.73497 0.11976 0.88342 1.00000
  O7 O 0.76503 0.11976 0.38342 1.00000
  O8 O 0.26503 0.88024 0.11658 1.00000
  O9 O 0.20873 0.69512 0.51002 1.00000
  O10 O 0.70873 0.30488 0.98998 1.00000
  O11 O 0.79127 0.30488 0.48998 1.00000
  O12 O 0.29127 0.69512 0.01002 1.00000
  O13 O 0.94346 0.63091 0.74557 1.00000
  O14 O 0.44346 0.36909 0.75443 1.00000
  O15 O 0.05654 0.36909 0.25443 1.00000
  O16 O 0.55654 0.63091 0.24557 1.00000
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