BeGaH5

Alexandria ALEX

Alex-ID: agm005232154 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

BeGaH5

Alex-ID

agm005232154

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

673.73

Å³

晶胞参数 a

8.3130

晶胞参数 b

5.7709

晶胞参数 c

15.7420

α 角

90.00

β 角

116.86

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

BeGaH5

8.00 · 14.3%

40.00 · 71.4%

能量与稳定性

凸包上方能量

0.0465

eV/atom

形成能

-0.0302

eV/atom

校正后总能量

-185.3226

原始总能量

-185.3226

电子结构

间接带隙

4.4378

直接带隙

4.6769

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC5_2262_spg14

分解产物

GaH6 Ga BeH2

计算时间

2024-10-19 02:22:31

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: agm005232154).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005232154
data_agm005232154
_cell_length_a     8.31297
_cell_length_b     5.77092
_cell_length_c     15.74202
_cell_angle_alpha  90.00000
_cell_angle_beta   116.85824
_cell_angle_gamma  90.00000
_cell_volume       673.73372
_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
  Be1 Be 0.73602 0.64442 0.53452 1.00000
  Be2 Be 0.73602 0.85558 0.03452 1.00000
  Be3 Be 0.26398 0.35558 0.46548 1.00000
  Be4 Be 0.26398 0.14442 0.96548 1.00000
  Be5 Be 0.04184 0.08484 0.45919 1.00000
  Be6 Be 0.04184 0.41516 0.95919 1.00000
  Be7 Be 0.95816 0.91516 0.54081 1.00000
  Be8 Be 0.95816 0.58484 0.04081 1.00000
  Ga1 Ga 0.06741 0.62546 0.68928 1.00000
  Ga2 Ga 0.06741 0.87454 0.18928 1.00000
  Ga3 Ga 0.93259 0.37454 0.31072 1.00000
  Ga4 Ga 0.93259 0.12546 0.81072 1.00000
  Ga5 Ga 0.53191 0.95804 0.13093 1.00000
  Ga6 Ga 0.53191 0.54196 0.63093 1.00000
  Ga7 Ga 0.46809 0.04196 0.86907 1.00000
  Ga8 Ga 0.46809 0.45804 0.36907 1.00000
  H1 H 0.48590 0.28280 0.29965 1.00000
  H2 H 0.48590 0.21720 0.79965 1.00000
  H3 H 0.51410 0.71720 0.70035 1.00000
  H4 H 0.51410 0.78280 0.20035 1.00000
  H5 H 0.99270 0.29680 0.23517 1.00000
  H6 H 0.99270 0.20320 0.73517 1.00000
  H7 H 0.00730 0.70320 0.76483 1.00000
  H8 H 0.00730 0.79680 0.26483 1.00000
  H9 H 0.62431 0.19897 0.15213 1.00000
  H10 H 0.62431 0.30103 0.65213 1.00000
  H11 H 0.37569 0.80103 0.84787 1.00000
  H12 H 0.37569 0.69897 0.34787 1.00000
  H13 H 0.67862 0.47595 0.45823 1.00000
  H14 H 0.67862 0.02405 0.95823 1.00000
  H15 H 0.32138 0.52405 0.54177 1.00000
  H16 H 0.32138 0.97595 0.04177 1.00000
  H17 H 0.60754 0.78901 0.06825 1.00000
  H18 H 0.60754 0.71099 0.56825 1.00000
  H19 H 0.39246 0.21099 0.93175 1.00000
  H20 H 0.39246 0.28901 0.43175 1.00000
  H21 H 0.02974 0.83786 0.47609 1.00000
  H22 H 0.02974 0.66214 0.97609 1.00000
  H23 H 0.97026 0.16214 0.52391 1.00000
  H24 H 0.97026 0.33786 0.02391 1.00000
  H25 H 0.08832 0.87624 0.63871 1.00000
  H26 H 0.08832 0.62376 0.13871 1.00000
  H27 H 0.91168 0.12376 0.36129 1.00000
  H28 H 0.91168 0.37624 0.86129 1.00000
  H29 H 0.77020 0.86533 0.50494 1.00000
  H30 H 0.77020 0.63467 0.00494 1.00000
  H31 H 0.22980 0.13467 0.49506 1.00000
  H32 H 0.22980 0.36533 0.99506 1.00000
  H33 H 0.77706 0.53287 0.30287 1.00000
  H34 H 0.77706 0.96713 0.80287 1.00000
  H35 H 0.22294 0.46713 0.69713 1.00000
  H36 H 0.22294 0.03287 0.19713 1.00000
  H37 H 0.88463 0.50411 0.59890 1.00000
  H38 H 0.88463 0.99589 0.09890 1.00000
  H39 H 0.11537 0.49589 0.40110 1.00000
  H40 H 0.11537 0.00411 0.90110 1.00000

获取直接链接