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Rb3Ti(CrTe3)2

Alexandria ALEX

Alex-ID: agm004623391 · 空间群: C2/m (#12)

基础信息

化学式
Rb3Ti(CrTe3)2
Alex-ID
agm004623391
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
382.44
ų
晶胞参数 a
7.2865
Å
晶胞参数 b
7.2865
Å
晶胞参数 c
8.6659
Å
α 角
98.06
°
β 角
98.06
°
γ 角
120.01
°

组成

元素组成(原子分数)
组成信息
化学式
Rb3Ti(CrTe3)2
Rb
3.00 · 25.0%
Ti
1.00 · 8.3%
Cr
2.00 · 16.7%
Te
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0754
eV/atom
形成能
-0.6120
eV/atom
校正后总能量
-56.2385
eV
原始总能量
-56.2385
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0089
eV
费米能级态密度
6.9377
总磁矩
6.9995
μB

其他信息

原型 ID

AB2C3D6_221_spg12

分解产物

RbCr5Te8 Rb(TiTe2)4 Rb4TiTe4 Cr

计算时间

2022-06-30 14:16:07.020952

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: agm004623391).

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 agm004623391
data_agm004623391
_cell_length_a     7.28649
_cell_length_b     7.28649
_cell_length_c     8.66593
_cell_angle_alpha  98.05916
_cell_angle_beta   98.05916
_cell_angle_gamma  120.00699
_cell_volume       382.44433
_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 0.16512 0.83488 0.50000 1.00000
  Rb2 Rb 0.83488 0.16512 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.33326 0.66674 0.00000 1.00000
  Cr2 Cr 0.66674 0.33326 0.00000 1.00000
  Te1 Te 0.94176 0.60406 0.82512 1.00000
  Te2 Te 0.72045 0.72045 0.17440 1.00000
  Te3 Te 0.05824 0.39594 0.17488 1.00000
  Te4 Te 0.60406 0.94176 0.82512 1.00000
  Te5 Te 0.27955 0.27955 0.82560 1.00000
  Te6 Te 0.39594 0.05824 0.17488 1.00000
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