Rb3Tl3CoF8

Alexandria ALEX

Alex-ID: agm004685366 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Rb3Tl3CoF8

Alex-ID

agm004685366

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

340.69

Å³

晶胞参数 a

7.8443

晶胞参数 b

7.8464

晶胞参数 c

7.8342

α 角

120.06

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Rb3Tl3CoF8

3.00 · 20.0%

1.00 · 6.7%

8.00 · 53.3%

能量与稳定性

凸包上方能量

0.0436

eV/atom

形成能

-2.4185

eV/atom

校正后总能量

-64.7675

原始总能量

-62.8935

电子结构

间接带隙

2.7659

直接带隙

2.8352

费米能级态密度

0.0000

总磁矩

3.0000

μB

其他信息

原型 ID

AB3C3D8_3_spg12

分解产物

Rb3TlF4 Rb2CoF4 TlF

计算时间

2023-02-08 11:08:08.744691

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: agm004685366).

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 agm004685366
data_agm004685366
_cell_length_a     7.84428
_cell_length_b     7.84639
_cell_length_c     7.83421
_cell_angle_alpha  120.05782
_cell_angle_beta   89.99804
_cell_angle_gamma  119.99586
_cell_volume       340.68834
_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 0.50000 0.00000 0.50000 1.00000
  Rb2 Rb 0.50000 0.50000 0.50000 1.00000
  Rb3 Rb 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  F1 F 0.24989 0.49978 0.24964 1.00000
  F2 F 0.75011 0.50022 0.75036 1.00000
  F3 F 0.80844 0.61687 0.30823 1.00000
  F4 F 0.19156 0.38313 0.69177 1.00000
  F5 F 0.80903 0.99983 0.30855 1.00000
  F6 F 0.19097 0.00017 0.69145 1.00000
  F7 F 0.19080 0.99983 0.30856 1.00000
  F8 F 0.80920 0.00017 0.69144 1.00000

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