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BeH7C2

Alexandria ALEX

Alex-ID: agm006201334 · 空间群: P1 (#1)

基础信息

化学式
BeH7C2
Alex-ID
agm006201334
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
130.15
ų
晶胞参数 a
4.8231
Å
晶胞参数 b
4.7240
Å
晶胞参数 c
15.4209
Å
α 角
135.25
°
β 角
32.06
°
γ 角
123.53
°

组成

元素组成(原子分数)
组成信息
化学式
BeH7C2
H
7.00 · 70.0%
C
2.00 · 20.0%
Be
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.3490
eV/atom
形成能
0.0022
eV/atom
校正后总能量
-44.8302
eV
原始总能量
-44.8302
eV

电子结构

间接带隙
0.4952
eV
直接带隙
1.5806
eV
费米能级态密度
-0.0101
总磁矩
1.0002
μB

其他信息

原型 ID

AB2C7_1090_spg1

分解产物

H4C Be Be2C

计算时间

2023-10-19 14:50:35

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: agm006201334).

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 agm006201334
data_agm006201334
_cell_length_a     4.82309
_cell_length_b     4.72402
_cell_length_c     15.42086
_cell_angle_alpha  135.24733
_cell_angle_beta   32.05853
_cell_angle_gamma  123.53450
_cell_volume       130.14754
_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 0.49958 0.70465 0.16367 1.00000
  H2 H 0.62823 0.91733 0.69145 1.00000
  H3 H 0.20628 0.53204 0.72874 1.00000
  H4 H 0.32015 0.05659 0.37371 1.00000
  H5 H 0.57837 0.57327 0.54180 1.00000
  H6 H 0.87780 0.10799 0.17003 1.00000
  H7 H 0.03423 0.95216 0.79342 1.00000
  C1 C 0.36126 0.74395 0.68894 1.00000
  C2 C 0.65756 0.88560 0.21319 1.00000
  Be1 Be 0.06894 0.58380 0.10320 1.00000
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