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Yb(BeH4)2

Alexandria ALEX

Alex-ID: agm098969905 · 空间群: P-1 (#2)

基础信息

化学式
Yb(BeH4)2
Alex-ID
agm098969905
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
110.18
ų
晶胞参数 a
3.9098
Å
晶胞参数 b
6.0088
Å
晶胞参数 c
5.4150
Å
α 角
79.20
°
β 角
66.92
°
γ 角
100.62
°

组成

元素组成(原子分数)
组成信息
化学式
Yb(BeH4)2
Yb
1.00 · 9.1%
Be
2.00 · 18.2%
H
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1167
eV/atom
形成能
-0.1861
eV/atom
校正后总能量
-36.9432
eV
原始总能量
-36.9432
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0070
eV
费米能级态密度
13.8230
总磁矩
-0.2221
μB

其他信息

原型 ID

AB2C8_460_spg12

分解产物

YbBeH4 BeH4

计算时间

2025-05-27 07:10:20

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: agm098969905).

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 agm098969905
data_agm098969905
_cell_length_a     3.90979
_cell_length_b     6.00882
_cell_length_c     5.41503
_cell_angle_alpha  79.20004
_cell_angle_beta   66.91514
_cell_angle_gamma  100.61737
_cell_volume       110.18225
_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
  Yb1 Yb 0.50000 0.50000 0.50000 1.00000
  Be1 Be 0.23219 0.53888 0.06224 1.00000
  Be2 Be 0.76781 0.46112 0.93776 1.00000
  H1 H 0.34716 0.06974 0.71620 1.00000
  H2 H 0.65284 0.93026 0.28380 1.00000
  H3 H 0.16825 0.06394 0.69019 1.00000
  H4 H 0.83175 0.93606 0.30981 1.00000
  H5 H 0.16719 0.65771 0.27850 1.00000
  H6 H 0.83281 0.34229 0.72150 1.00000
  H7 H 0.62917 0.66030 0.82987 1.00000
  H8 H 0.37083 0.33970 0.17013 1.00000
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