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Be2Te

Alexandria ALEX

Alex-ID: agm005509922 · 空间群: I4_1/amd (#141)

基础信息

化学式
Be2Te
Alex-ID
agm005509922
元素数
2
位点数
12
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
216.19
ų
晶胞参数 a
15.8599
Å
晶胞参数 b
15.8599
Å
晶胞参数 c
15.8599
Å
α 角
166.54
°
β 角
166.54
°
γ 角
19.08
°

组成

元素组成(原子分数)
组成信息
化学式
Be2Te
Be
8.00 · 66.7%
Te
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.5743
eV/atom
形成能
0.3306
eV/atom
校正后总能量
-38.4097
eV
原始总能量
-38.4097
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0108
eV
费米能级态密度
3.9847
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_2374_spg141

分解产物

BeTe Be

计算时间

2023-03-23 10:42:22

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: agm005509922).

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 agm005509922
data_agm005509922
_cell_length_a     15.85989
_cell_length_b     15.85989
_cell_length_c     15.85989
_cell_angle_alpha  166.53791
_cell_angle_beta   166.53791
_cell_angle_gamma  19.08259
_cell_volume       216.18786
_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 0.75015 0.75015 1.00000 1.00000
  Be2 Be 0.24989 0.24989 0.00000 1.00000
  Be3 Be 0.00011 0.50011 0.50000 1.00000
  Be4 Be 0.49989 0.99989 0.50000 1.00000
  Be5 Be 0.53535 0.53535 1.00000 1.00000
  Be6 Be 0.46465 0.46465 0.00000 1.00000
  Be7 Be 0.78535 0.28535 0.50000 1.00000
  Be8 Be 0.71465 0.21465 0.50000 1.00000
  Te1 Te 0.93596 0.93596 0.00000 1.00000
  Te2 Te 0.06404 0.06404 1.00000 1.00000
  Te3 Te 0.18596 0.68596 0.50000 1.00000
  Te4 Te 0.31404 0.81404 0.50000 1.00000
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