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Rb(MgTe)3

Alexandria ALEX

Alex-ID: agm003548906 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Rb(MgTe)3
Alex-ID
agm003548906
元素数
3
位点数
14
空间群
R-3 (#148)
晶系
trigonal
体积
540.88
ų
晶胞参数 a
8.4295
Å
晶胞参数 b
8.4295
Å
晶胞参数 c
10.0470
Å
α 角
65.20
°
β 角
65.20
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Rb(MgTe)3
Rb
2.00 · 14.3%
Mg
6.00 · 42.9%
Te
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1510
eV/atom
形成能
-0.7278
eV/atom
校正后总能量
-40.5427
eV
原始总能量
-40.5426
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0193
eV
费米能级态密度
8.2716
总磁矩
0.0297
μB

其他信息

原型 ID

AB3C3_406_spg148

分解产物

Rb2MgTe2 MgTe Mg

计算时间

2022-04-03 02:50:35.357913

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: agm003548906).

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 agm003548906
data_agm003548906
_cell_length_a     8.42951
_cell_length_b     8.42951
_cell_length_c     10.04698
_cell_angle_alpha  65.19670
_cell_angle_beta   65.19670
_cell_angle_gamma  60.00000
_cell_volume       540.88117
_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 0.33349 0.33349 0.99954 1.00000
  Rb2 Rb 0.66651 0.66651 0.00046 1.00000
  Mg1 Mg 0.44901 0.79925 0.62436 1.00000
  Mg2 Mg 0.79925 0.12739 0.62436 1.00000
  Mg3 Mg 0.12739 0.44901 0.62436 1.00000
  Mg4 Mg 0.87261 0.55099 0.37564 1.00000
  Mg5 Mg 0.20075 0.87261 0.37564 1.00000
  Mg6 Mg 0.55099 0.20075 0.37564 1.00000
  Te1 Te 0.24058 0.56092 0.29480 1.00000
  Te2 Te 0.90369 0.24058 0.29480 1.00000
  Te3 Te 0.56092 0.90369 0.29480 1.00000
  Te4 Te 0.43908 0.09631 0.70520 1.00000
  Te5 Te 0.09631 0.75942 0.70520 1.00000
  Te6 Te 0.75942 0.43908 0.70520 1.00000
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