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RbVTe3As

Alexandria ALEX

Alex-ID: agm005035883 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
RbVTe3As
Alex-ID
agm005035883
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
353.77
ų
晶胞参数 a
3.5796
Å
晶胞参数 b
9.3052
Å
晶胞参数 c
11.0590
Å
α 角
106.18
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
RbVTe3As
Rb
2.00 · 16.7%
V
2.00 · 16.7%
Te
6.00 · 50.0%
As
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1038
eV/atom
形成能
-0.3883
eV/atom
校正后总能量
-52.9816
eV
原始总能量
-52.9816
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0100
eV
费米能级态密度
5.3675
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_500_spg11

分解产物

Rb3V3Te11 VAs2 Rb2Te5 Rb2Te3

计算时间

2022-07-07 15:33:32.085231

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: agm005035883).

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 agm005035883
data_agm005035883
_cell_length_a     3.57958
_cell_length_b     9.30524
_cell_length_c     11.05897
_cell_angle_alpha  106.17807
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       353.77446
_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 0.25000 0.19150 0.30930 1.00000
  Rb2 Rb 0.75000 0.80850 0.69070 1.00000
  V1 V 0.25000 0.68544 0.16028 1.00000
  V2 V 0.75000 0.31456 0.83972 1.00000
  Te1 Te 0.75000 0.86364 0.07666 1.00000
  Te2 Te 0.25000 0.13636 0.92334 1.00000
  Te3 Te 0.25000 0.61126 0.39157 1.00000
  Te4 Te 0.75000 0.38874 0.60843 1.00000
  Te5 Te 0.75000 0.44114 0.10719 1.00000
  Te6 Te 0.25000 0.55886 0.89281 1.00000
  As1 As 0.25000 0.17224 0.68595 1.00000
  As2 As 0.75000 0.82776 0.31405 1.00000
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