导航

HEAS Data Platform · 材料科学计算数据库

Rb2ZrTlBr6

Alexandria ALEX

Alex-ID: agm004936636 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Rb2ZrTlBr6
Alex-ID
agm004936636
元素数
4
位点数
20
空间群
R-3m (#166)
晶系
trigonal
体积
851.67
ų
晶胞参数 a
7.8007
Å
晶胞参数 b
7.8007
Å
晶胞参数 c
16.7772
Å
α 角
76.56
°
β 角
76.56
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2ZrTlBr6
Rb
4.00 · 20.0%
Zr
2.00 · 10.0%
Tl
2.00 · 10.0%
Br
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0803
eV/atom
形成能
-1.3696
eV/atom
校正后总能量
-73.1659
eV
原始总能量
-73.1659
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0087
eV
费米能级态密度
12.4990
总磁矩
2.0062
μB

其他信息

原型 ID

ABC2D6_629_spg166

分解产物

Rb2ZrBr6 Tl

计算时间

2023-01-10 10:18:26.001987

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: agm004936636).

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 agm004936636
data_agm004936636
_cell_length_a     7.80066
_cell_length_b     7.80066
_cell_length_c     16.77723
_cell_angle_alpha  76.55703
_cell_angle_beta   76.55703
_cell_angle_gamma  60.00000
_cell_volume       851.67283
_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 0.85697 0.85697 0.42909 1.00000
  Rb2 Rb 0.14303 0.14303 0.57091 1.00000
  Rb3 Rb 0.68986 0.68986 0.93042 1.00000
  Rb4 Rb 0.31014 0.31014 0.06958 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.58383 0.58383 0.24851 1.00000
  Tl2 Tl 0.41617 0.41617 0.75149 1.00000
  Br1 Br 0.85936 0.37015 0.40033 1.00000
  Br2 Br 0.37015 0.85936 0.40033 1.00000
  Br3 Br 0.37015 0.37015 0.40033 1.00000
  Br4 Br 0.14064 0.62985 0.59967 1.00000
  Br5 Br 0.62985 0.14064 0.59967 1.00000
  Br6 Br 0.62985 0.62985 0.59967 1.00000
  Br7 Br 0.70704 0.19547 0.90202 1.00000
  Br8 Br 0.19547 0.70704 0.90202 1.00000
  Br9 Br 0.19547 0.19547 0.90202 1.00000
  Br10 Br 0.29296 0.80453 0.09798 1.00000
  Br11 Br 0.80453 0.29296 0.09798 1.00000
  Br12 Br 0.80453 0.80453 0.09798 1.00000
获取直接链接