Rb2TiMnTe4

Alexandria ALEX

Alex-ID: agm017677920 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Rb2TiMnTe4

Alex-ID

agm017677920

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

636.77

Å³

晶胞参数 a

15.2186

晶胞参数 b

13.6527

晶胞参数 c

8.1200

α 角

84.64

β 角

63.28

γ 角

32.09

组成

元素组成（原子分数）

组成信息

化学式

Rb2TiMnTe4

4.00 · 25.0%

2.00 · 12.5%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.7603

eV/atom

校正后总能量

-75.2967

原始总能量

-75.2967

电子结构

间接带隙

0.4854

直接带隙

0.6160

费米能级态密度

-0.1241

总磁矩

9.9910

μB

其他信息

原型 ID

ABC2D4_489_spg70

分解产物

Rb2TiMnTe4

计算时间

2024-09-13 13:01:33.125965

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: agm017677920).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm017677920
data_agm017677920
_cell_length_a     15.21856
_cell_length_b     13.65266
_cell_length_c     8.12000
_cell_angle_alpha  84.63655
_cell_angle_beta   63.27533
_cell_angle_gamma  32.08812
_cell_volume       636.77311
_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 0.81927 0.81927 0.18073 1.00000
  Rb2 Rb 0.18073 0.18073 0.81927 1.00000
  Rb3 Rb 0.43073 0.43073 0.06927 1.00000
  Rb4 Rb 0.06927 0.06927 0.43073 1.00000
  Ti1 Ti 0.25000 0.25000 0.25000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.75000 0.75000 0.75000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.39875 0.71395 0.80376 1.00000
  Te2 Te 0.08354 0.80376 0.71395 1.00000
  Te3 Te 0.80376 0.08354 0.39875 1.00000
  Te4 Te 0.71395 0.39875 0.08354 1.00000
  Te5 Te 0.85125 0.53605 0.44624 1.00000
  Te6 Te 0.16646 0.44624 0.53605 1.00000
  Te7 Te 0.44624 0.16646 0.85125 1.00000
  Te8 Te 0.53605 0.85125 0.16646 1.00000

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