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Rb2Zr2Te6Pb

Alexandria ALEX

Alex-ID: agm011535985 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Rb2Zr2Te6Pb
Alex-ID
agm011535985
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
432.33
ų
晶胞参数 a
7.5920
Å
晶胞参数 b
7.5920
Å
晶胞参数 c
9.0051
Å
α 角
82.68
°
β 角
97.32
°
γ 角
59.52
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2Zr2Te6Pb
Rb
2.00 · 18.2%
Zr
2.00 · 18.2%
Te
6.00 · 54.5%
Pb
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.0051
eV/atom
形成能
-0.8744
eV/atom
校正后总能量
-51.2081
eV
原始总能量
-51.2081
eV

电子结构

间接带隙
1.0113
eV
直接带隙
1.1695
eV
费米能级态密度
-0.0250
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D6_25_spg12

分解产物

Rb2ZrTe3 Rb(ZrTe2)4 Rb4Zr3Te14 TePb

计算时间

2025-01-25 01:40:53

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: agm011535985).

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 agm011535985
data_agm011535985
_cell_length_a     7.59204
_cell_length_b     7.59204
_cell_length_c     9.00509
_cell_angle_alpha  82.67951
_cell_angle_beta   97.32049
_cell_angle_gamma  59.52111
_cell_volume       432.33273
_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
  Rb1 Rb 0.84260 0.84260 0.50000 1.00000
  Rb2 Rb 0.15740 0.15740 0.50000 1.00000
  Zr1 Zr 0.33354 0.33354 0.00000 1.00000
  Zr2 Zr 0.66646 0.66646 0.00000 1.00000
  Te1 Te 0.30861 0.69139 0.80401 1.00000
  Te2 Te 0.57805 0.05877 0.80672 1.00000
  Te3 Te 0.69139 0.30861 0.19599 1.00000
  Te4 Te 0.94123 0.42195 0.80672 1.00000
  Te5 Te 0.42195 0.94123 0.19328 1.00000
  Te6 Te 0.05877 0.57805 0.19328 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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