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Ba8HoH4

Alexandria ALEX

Alex-ID: agm097599698 · 空间群: Cm (#8)

基础信息

化学式
Ba8HoH4
Alex-ID
agm097599698
元素数
3
位点数
13
空间群
Cm (#8)
晶系
monoclinic
体积
492.18
ų
晶胞参数 a
4.2570
Å
晶胞参数 b
11.3518
Å
晶胞参数 c
11.5287
Å
α 角
115.42
°
β 角
89.97
°
γ 角
100.84
°

组成

元素组成(原子分数)
组成信息
化学式
Ba8HoH4
Ba
8.00 · 61.5%
Ho
1.00 · 7.7%
H
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1540
eV/atom
形成能
-0.1636
eV/atom
校正后总能量
-35.0456
eV
原始总能量
-35.0456
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
12.8614
总磁矩
0.1137
μB

其他信息

原型 ID

AB4C8_1607_spg8

分解产物

Ba HoH2 BaH2

计算时间

2025-06-15 15:10:47

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: agm097599698).

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 agm097599698
data_agm097599698
_cell_length_a     4.25704
_cell_length_b     11.35183
_cell_length_c     11.52870
_cell_angle_alpha  115.41877
_cell_angle_beta   89.97192
_cell_angle_gamma  100.84305
_cell_volume       492.18327
_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 0.28352 0.79712 0.31147 1.00000
  Ba2 Ba 0.98616 0.20357 0.98585 1.00000
  Ba3 Ba 0.13976 0.51224 0.64168 1.00000
  Ba4 Ba 0.80232 0.83517 0.65006 1.00000
  Ba5 Ba 0.94597 0.12108 0.29108 1.00000
  Ba6 Ba 0.62866 0.48800 0.31075 1.00000
  Ba7 Ba 0.66582 0.56224 0.99180 1.00000
  Ba8 Ba 0.47941 0.19038 0.63648 1.00000
  Ho1 Ho 0.33141 0.89317 0.98610 1.00000
  H1 H 0.87291 0.97561 0.01968 1.00000
  H2 H 0.14220 0.51494 0.15022 1.00000
  H3 H 0.21078 0.65322 0.47722 1.00000
  H4 H 0.01108 0.25327 0.54761 1.00000
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