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Be2TeH7

Alexandria ALEX

Alex-ID: agm006200000 · 空间群: P1 (#1)

基础信息

化学式
Be2TeH7
Alex-ID
agm006200000
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
123.31
ų
晶胞参数 a
4.2808
Å
晶胞参数 b
7.9865
Å
晶胞参数 c
4.5955
Å
α 角
110.98
°
β 角
58.18
°
γ 角
94.19
°

组成

元素组成(原子分数)
组成信息
化学式
Be2TeH7
H
7.00 · 70.0%
Te
1.00 · 10.0%
Be
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1395
eV/atom
形成能
0.0179
eV/atom
校正后总能量
-33.0934
eV
原始总能量
-33.0934
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
0.4842
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_1371_spg1

分解产物

BeH4 BeTe H2

计算时间

2024-02-01 07:05:35

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: agm006200000).

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 agm006200000
data_agm006200000
_cell_length_a     4.28078
_cell_length_b     7.98652
_cell_length_c     4.59553
_cell_angle_alpha  110.98202
_cell_angle_beta   58.17600
_cell_angle_gamma  94.18587
_cell_volume       123.30839
_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 0.51482 0.38787 0.67405 1.00000
  H2 H 0.35400 0.90625 0.19490 1.00000
  H3 H 0.96424 0.67300 0.56743 1.00000
  H4 H 0.85760 0.01905 0.19546 1.00000
  H5 H 0.45932 0.91285 0.67130 1.00000
  H6 H 0.24044 0.23407 0.21444 1.00000
  H7 H 0.99459 0.60537 0.63280 1.00000
  Te1 Te 0.12306 0.29276 0.81044 1.00000
  Be1 Be 0.23946 0.02827 0.07413 1.00000
  Be2 Be 0.48486 0.99791 0.43322 1.00000
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