导航

HEAS Data Platform · 材料科学计算数据库

RbTiV2

Alexandria ALEX

Alex-ID: agm002899862 · 空间群: I4_1/amd (#141)

基础信息

化学式
RbTiV2
Alex-ID
agm002899862
元素数
3
位点数
8
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
231.95
ų
晶胞参数 a
5.0643
Å
晶胞参数 b
5.0643
Å
晶胞参数 c
9.7272
Å
α 角
74.91
°
β 角
74.91
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
RbTiV2
V
4.00 · 50.0%
Rb
2.00 · 25.0%
Ti
2.00 · 25.0%

能量与稳定性

凸包上方能量
1.7403
eV/atom
形成能
1.7403
eV/atom
校正后总能量
-40.2771
eV
原始总能量
-40.2771
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0028
eV
费米能级态密度
13.9978
总磁矩
7.7834
μB

其他信息

原型 ID

ABC2_139_spg141

分解产物

Rb Ti V

计算时间

2020-07-08 08:02:23

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: agm002899862).

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 agm002899862
data_agm002899862
_cell_length_a     5.06429
_cell_length_b     5.06429
_cell_length_c     9.72717
_cell_angle_alpha  74.91114
_cell_angle_beta   74.91114
_cell_angle_gamma  90.00000
_cell_volume       231.95238
_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
  V1 V 0.37536 0.12500 0.25000 1.00000
  V2 V 0.37464 0.62500 0.25000 1.00000
  V3 V 0.37500 0.62464 0.75000 1.00000
  V4 V 0.87500 0.62536 0.75000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.75000 0.25000 0.50000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.25000 0.75000 0.50000 1.00000
获取直接链接