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Be2TlTe2O7

Alexandria ALEX

Alex-ID: agm004589375 · 空间群: R32 (#155)

Alexandria Database API

基础信息

化学式
Be2TlTe2O7
Alex-ID
agm004589375
元素数
4
位点数
12
空间群
R32 (#155)
晶系
trigonal
体积
177.70
ų
晶胞参数 a
5.1344
Å
晶胞参数 b
5.1344
Å
晶胞参数 c
8.3287
Å
α 角
72.05
°
β 角
72.05
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Be2TlTe2O7
Be
2.00 · 16.7%
Tl
1.00 · 8.3%
Te
2.00 · 16.7%
O
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.1367
eV/atom
形成能
-1.8528
eV/atom
校正后总能量
-73.0430
eV
原始总能量
-68.1270
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
5.3512
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_12_spg155

分解产物

Tl2Te2O5 Be4TeO7 TeO2

计算时间

2022-06-25 08:49:38.802152

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: agm004589375).

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 agm004589375
data_agm004589375
_cell_length_a     5.13445
_cell_length_b     5.13445
_cell_length_c     8.32872
_cell_angle_alpha  72.04695
_cell_angle_beta   72.04695
_cell_angle_gamma  60.00000
_cell_volume       177.69797
_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 0.93314 0.93314 0.20058 1.00000
  Be2 Be 0.06686 0.06686 0.79942 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.72092 0.72092 0.83724 1.00000
  Te2 Te 0.27908 0.27908 0.16276 1.00000
  O1 O 0.18169 0.95054 0.28384 1.00000
  O2 O 0.58393 0.18169 0.28384 1.00000
  O3 O 0.95054 0.58393 0.28384 1.00000
  O4 O 0.41607 0.04946 0.71616 1.00000
  O5 O 0.81831 0.41607 0.71616 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.04946 0.81831 0.71616 1.00000
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