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Rb2TiWI6

Alexandria ALEX

Alex-ID: agm004480025 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式
Rb2TiWI6
Alex-ID
agm004480025
元素数
4
位点数
10
空间群
Fm-3m (#225)
晶系
cubic
体积
386.45
ų
晶胞参数 a
8.1953
Å
晶胞参数 b
8.1953
Å
晶胞参数 c
8.1663
Å
α 角
59.88
°
β 角
59.88
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2TiWI6
I
6.00 · 60.0%
Rb
2.00 · 20.0%
W
1.00 · 10.0%
Ti
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.5612
eV/atom
形成能
-0.4099
eV/atom
校正后总能量
-36.1834
eV
原始总能量
-36.1834
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
11.9310
总磁矩
3.8128
μB

其他信息

原型 ID

ABC2D6_241_spg139

分解产物

TiI4 RbI W

计算时间

2017-08-18 01:46:41

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: agm004480025).

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 agm004480025
data_agm004480025
_cell_length_a     8.19534
_cell_length_b     8.19534
_cell_length_c     8.16632
_cell_angle_alpha  59.88239
_cell_angle_beta   59.88239
_cell_angle_gamma  90.00000
_cell_volume       386.45034
_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
  I1 I 0.24885 0.24885 0.50231 1.00000
  I2 I 0.75115 0.75115 0.49769 1.00000
  I3 I 0.24871 0.24871 0.00000 1.00000
  I4 I 0.75129 0.75129 0.00000 1.00000
  I5 I 0.75129 0.24871 0.00000 1.00000
  I6 I 0.24871 0.75129 0.00000 1.00000
  Rb1 Rb 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
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