Th2BeH8

Alexandria ALEX

Alex-ID: agm094882697 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Th2BeH8

Alex-ID

agm094882697

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

202.91

Å³

晶胞参数 a

6.1620

晶胞参数 b

6.1620

晶胞参数 c

7.6637

α 角

56.64

β 角

123.36

γ 角

106.29

组成

元素组成（原子分数）

组成信息

化学式

Th2BeH8

4.00 · 18.2%

2.00 · 9.1%

16.00 · 72.7%

能量与稳定性

凸包上方能量

0.1237

eV/atom

形成能

-0.3893

eV/atom

校正后总能量

-97.5420

原始总能量

-97.5420

电子结构

间接带隙

0.0000

直接带隙

0.0287

费米能级态密度

5.6948

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C8_4252_spg15

分解产物

Th4H15 BeH2 ThBe13

计算时间

2025-05-27 06:52:52

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: agm094882697).

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 agm094882697
data_agm094882697
_cell_length_a     6.16201
_cell_length_b     6.16201
_cell_length_c     7.66372
_cell_angle_alpha  56.64074
_cell_angle_beta   123.35926
_cell_angle_gamma  106.29216
_cell_volume       202.90535
_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
  Th1 Th 0.77773 0.40776 0.99530 1.00000
  Th2 Th 0.24866 0.93692 0.09676 1.00000
  Th3 Th 0.06308 0.75134 0.59676 1.00000
  Th4 Th 0.59224 0.22227 0.49530 1.00000
  Be1 Be 0.60266 0.76187 0.04591 1.00000
  Be2 Be 0.23813 0.39734 0.54591 1.00000
  H1 H 0.30411 0.74493 0.95262 1.00000
  H2 H 0.51219 0.78574 0.78150 1.00000
  H3 H 0.58536 0.46321 0.13918 1.00000
  H4 H 0.58408 0.03286 0.00126 1.00000
  H5 H 0.53679 0.41464 0.63918 1.00000
  H6 H 0.96714 0.41592 0.50126 1.00000
  H7 H 0.25507 0.69589 0.45262 1.00000
  H8 H 0.21426 0.48781 0.28150 1.00000
  H9 H 0.13944 0.10082 0.26207 1.00000
  H10 H 0.94194 0.29886 0.83011 1.00000
  H11 H 0.70114 0.05806 0.33011 1.00000
  H12 H 0.89917 0.86056 0.76207 1.00000
  H13 H 0.25693 0.12624 0.59088 1.00000
  H14 H 0.62663 0.67132 0.31047 1.00000
  H15 H 0.32868 0.37337 0.81047 1.00000
  H16 H 0.87376 0.74307 0.09088 1.00000

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