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Ba3(HO)4

Alexandria ALEX

Alex-ID: agm003380337 · 空间群: P-1 (#2)

基础信息

化学式
Ba3(HO)4
Alex-ID
agm003380337
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
215.41
ų
晶胞参数 a
3.7588
Å
晶胞参数 b
4.1691
Å
晶胞参数 c
15.4027
Å
α 角
64.21
°
β 角
83.13
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ba3(HO)4
Ba
3.00 · 27.3%
H
4.00 · 36.4%
O
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1693
eV/atom
形成能
-1.8728
eV/atom
校正后总能量
-59.1606
eV
原始总能量
-56.3514
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
1.5676
总磁矩
0.5688
μB

其他信息

原型 ID

A3B4C4_103_spg2

分解产物

BaH2O Ba(HO)2 BaO

计算时间

2022-02-10 10:15:09.839821

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: agm003380337).

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 agm003380337
data_agm003380337
_cell_length_a     3.75881
_cell_length_b     4.16911
_cell_length_c     15.40272
_cell_angle_alpha  64.21127
_cell_angle_beta   83.12839
_cell_angle_gamma  90.00045
_cell_volume       215.40701
_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 0.14793 0.55466 0.69801 1.00000
  Ba2 Ba 0.85209 0.44539 0.30199 1.00000
  Ba3 Ba 0.00001 0.99999 0.00000 1.00000
  H1 H 0.56631 0.54269 0.86448 1.00000
  H2 H 0.30071 0.77502 0.40662 1.00000
  H3 H 0.69932 0.22503 0.59337 1.00000
  H4 H 0.43372 0.45730 0.13552 1.00000
  O1 O 0.57386 0.33555 0.84902 1.00000
  O2 O 0.42617 0.66446 0.15098 1.00000
  O3 O 0.33601 0.89037 0.33474 1.00000
  O4 O 0.66402 0.10969 0.66526 1.00000
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