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Be2H7C

Alexandria ALEX

Alex-ID: agm006201329 · 空间群: P1 (#1)

基础信息

化学式
Be2H7C
Alex-ID
agm006201329
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
105.92
ų
晶胞参数 a
8.3124
Å
晶胞参数 b
9.2250
Å
晶胞参数 c
9.3103
Å
α 角
154.10
°
β 角
26.54
°
γ 角
158.68
°

组成

元素组成(原子分数)
组成信息
化学式
Be2H7C
H
7.00 · 70.0%
C
1.00 · 10.0%
Be
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1587
eV/atom
形成能
-0.1000
eV/atom
校正后总能量
-40.3541
eV
原始总能量
-40.3541
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
0.8401
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_1386_spg1

分解产物

BeH2 H4C Be

计算时间

2024-02-06 14:18:45

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: agm006201329).

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 agm006201329
data_agm006201329
_cell_length_a     8.31242
_cell_length_b     9.22502
_cell_length_c     9.31030
_cell_angle_alpha  154.10344
_cell_angle_beta   26.54173
_cell_angle_gamma  158.68025
_cell_volume       105.92231
_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
  H1 H 0.27458 0.42133 0.86401 1.00000
  H2 H 0.98535 0.87821 0.55096 1.00000
  H3 H 0.13770 0.28693 0.66766 1.00000
  H4 H 0.81545 0.07269 0.23596 1.00000
  H5 H 0.28256 0.87148 0.70040 1.00000
  H6 H 0.67227 0.07613 0.97842 1.00000
  H7 H 0.12611 0.13636 0.25467 1.00000
  C1 C 0.01721 0.16541 0.76530 1.00000
  Be1 Be 0.25203 0.18837 0.04791 1.00000
  Be2 Be 0.66913 0.96049 0.40289 1.00000
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