RbZr(TlBr4)2

Alexandria ALEX

Alex-ID: agm004908006 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式

RbZr(TlBr4)2

Alex-ID

agm004908006

元素数

位点数

空间群

P2/m (#10)

晶系

monoclinic

体积

486.67

Å³

晶胞参数 a

7.3597

晶胞参数 b

6.9090

晶胞参数 c

9.5724

α 角

89.55

β 角

89.87

γ 角

89.21

组成

元素组成（原子分数）

组成信息

化学式

RbZr(TlBr4)2

1.00 · 8.3%

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.0947

eV/atom

形成能

-1.1139

eV/atom

校正后总能量

-40.9984

原始总能量

-40.9984

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.9317

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_356_spg65

分解产物

Zr(TlBr3)2 Rb2ZrBr6 RbTlBr4

计算时间

2022-12-19 05:06:27.980625

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: agm004908006).

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

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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 agm004908006
data_agm004908006
_cell_length_a     7.35967
_cell_length_b     6.90898
_cell_length_c     9.57242
_cell_angle_alpha  89.55021
_cell_angle_beta   89.86910
_cell_angle_gamma  89.20751
_cell_volume       486.67338
_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 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.49938 0.49717 0.74847 1.00000
  Tl2 Tl 0.50062 0.50283 0.25153 1.00000
  Br1 Br 0.13464 0.76701 0.19753 1.00000
  Br2 Br 0.69852 0.79212 0.99873 1.00000
  Br3 Br 0.86115 0.22984 0.19537 1.00000
  Br4 Br 0.86536 0.23299 0.80247 1.00000
  Br5 Br 0.30148 0.20788 0.00127 1.00000
  Br6 Br 0.13885 0.77016 0.80463 1.00000
  Br7 Br 0.63029 0.72273 0.49989 1.00000
  Br8 Br 0.36971 0.27727 0.50011 1.00000

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