导航

HEAS Data Platform · 材料科学计算数据库

Rb2MgSiTe4

Alexandria ALEX

Alex-ID: agm016860596 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式
Rb2MgSiTe4
Alex-ID
agm016860596
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
647.03
ų
晶胞参数 a
8.3701
Å
晶胞参数 b
8.3701
Å
晶胞参数 c
12.9240
Å
α 角
83.94
°
β 角
96.06
°
γ 角
47.75
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2MgSiTe4
Rb
4.00 · 25.0%
Mg
2.00 · 12.5%
Si
2.00 · 12.5%
Te
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.7462
eV/atom
校正后总能量
-54.9776
eV
原始总能量
-54.9776
eV

电子结构

间接带隙
1.4809
eV
直接带隙
1.4809
eV
费米能级态密度
-0.0001
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_114_spg70

分解产物

Rb2SiTe3 MgTe

计算时间

2024-12-03 10:52:43

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: agm016860596).

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 agm016860596
data_agm016860596
_cell_length_a     8.37014
_cell_length_b     8.37014
_cell_length_c     12.92401
_cell_angle_alpha  83.93659
_cell_angle_beta   96.06341
_cell_angle_gamma  47.75267
_cell_volume       647.03072
_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 0.06044 0.68813 0.62014 1.00000
  Rb2 Rb 0.68813 0.06044 0.87986 1.00000
  Rb3 Rb 0.93956 0.31187 0.37986 1.00000
  Rb4 Rb 0.31187 0.93956 0.12014 1.00000
  Mg1 Mg 0.62351 0.62351 0.75000 1.00000
  Mg2 Mg 0.37649 0.37649 0.25000 1.00000
  Si1 Si 0.12413 0.12413 0.75000 1.00000
  Si2 Si 0.87587 0.87587 0.25000 1.00000
  Te1 Te 0.94106 0.61839 0.13292 1.00000
  Te2 Te 0.24954 0.69479 0.36747 1.00000
  Te3 Te 0.61839 0.94106 0.36708 1.00000
  Te4 Te 0.69479 0.24954 0.13253 1.00000
  Te5 Te 0.05894 0.38161 0.86708 1.00000
  Te6 Te 0.75046 0.30521 0.63253 1.00000
  Te7 Te 0.38161 0.05894 0.63292 1.00000
  Te8 Te 0.30521 0.75046 0.86747 1.00000
获取直接链接