Rb4Te5As2

Alexandria ALEX

Alex-ID: agm005660892 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式

Rb4Te5As2

Alex-ID

agm005660892

元素数

位点数

空间群

Ibam (#72)

晶系

orthorhombic

体积

858.84

Å³

晶胞参数 a

6.7166

晶胞参数 b

13.2345

晶胞参数 c

12.1826

α 角

122.90

β 角

106.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Rb4Te5As2

8.00 · 36.4%

10.00 · 45.5%

4.00 · 18.2%

能量与稳定性

凸包上方能量

0.1621

eV/atom

形成能

-0.4830

eV/atom

校正后总能量

-68.3824

原始总能量

-68.3824

电子结构

间接带隙

0.0000

直接带隙

0.0010

费米能级态密度

4.8322

总磁矩

0.0037

μB

其他信息

原型 ID

A2B4C5_669_spg72

分解产物

Rb3Te3As Rb2Te3 As

计算时间

2023-06-21 10:31:32.906250

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: agm005660892).

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 agm005660892
data_agm005660892
_cell_length_a     6.71658
_cell_length_b     13.23447
_cell_length_c     12.18263
_cell_angle_alpha  122.89955
_cell_angle_beta   106.00118
_cell_angle_gamma  90.00046
_cell_volume       858.84306
_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 0.90534 0.15367 0.81068 1.00000
  Rb2 Rb 0.09466 0.84633 0.18932 1.00000
  Rb3 Rb 0.59466 0.34299 0.18932 1.00000
  Rb4 Rb 0.40534 0.65701 0.81068 1.00000
  Rb5 Rb 0.66957 0.07282 0.33914 1.00000
  Rb6 Rb 0.33043 0.92718 0.66086 1.00000
  Rb7 Rb 0.83043 0.73368 0.66086 1.00000
  Rb8 Rb 0.16957 0.26632 0.33914 1.00000
  Te1 Te 0.25000 0.00000 0.00000 1.00000
  Te2 Te 0.75000 0.00000 0.00000 1.00000
  Te3 Te 0.54862 0.63190 0.09724 1.00000
  Te4 Te 0.45138 0.36810 0.90276 1.00000
  Te5 Te 0.95138 0.53466 0.90276 1.00000
  Te6 Te 0.04862 0.46534 0.09724 1.00000
  Te7 Te 0.73295 0.87346 0.46591 1.00000
  Te8 Te 0.26705 0.12654 0.53409 1.00000
  Te9 Te 0.23295 0.59245 0.46591 1.00000
  Te10 Te 0.76705 0.40755 0.53409 1.00000
  As1 As 0.90486 0.65487 0.30973 1.00000
  As2 As 0.59513 0.34513 0.69027 1.00000
  As3 As 0.09514 0.34513 0.69027 1.00000
  As4 As 0.40487 0.65487 0.30973 1.00000

获取直接链接