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RbTl2VS4

Alexandria ALEX

Alex-ID: agm004774483 · 空间群: Pmn2_1 (#31)

Alexandria Database API

基础信息

化学式
RbTl2VS4
Alex-ID
agm004774483
元素数
4
位点数
16
空间群
Pmn2_1 (#31)
晶系
orthorhombic
体积
537.01
ų
晶胞参数 a
6.3837
Å
晶胞参数 b
9.5848
Å
晶胞参数 c
8.7766
Å
α 角
90.00
°
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
RbTl2VS4
Rb
2.00 · 12.5%
Tl
4.00 · 25.0%
V
2.00 · 12.5%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0405
eV/atom
形成能
-1.0977
eV/atom
校正后总能量
-80.2197
eV
原始总能量
-74.9120
eV

电子结构

间接带隙
1.3593
eV
直接带隙
1.4729
eV
费米能级态密度
-0.0003
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_354_spg31

分解产物

Tl3VS4 Rb3VS4

计算时间

2023-01-31 04:11:00.016555

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: agm004774483).

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 agm004774483
data_agm004774483
_cell_length_a     6.38365
_cell_length_b     9.58480
_cell_length_c     8.77660
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       537.00532
_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 0.94051 0.09863 0.50000 1.00000
  Rb2 Rb 0.44051 0.90137 0.00000 1.00000
  Tl1 Tl 0.40734 0.34830 0.29465 1.00000
  Tl2 Tl 0.40734 0.34830 0.70535 1.00000
  Tl3 Tl 0.90734 0.65170 0.79465 1.00000
  Tl4 Tl 0.90734 0.65170 0.20535 1.00000
  V1 V 0.53753 0.77472 0.50000 1.00000
  V2 V 0.03753 0.22528 0.00000 1.00000
  S1 S 0.37992 0.23328 0.00000 1.00000
  S2 S 0.87992 0.76672 0.50000 1.00000
  S3 S 0.44385 0.98842 0.50000 1.00000
  S4 S 0.94385 0.01158 0.00000 1.00000
  S5 S 0.44173 0.66922 0.70983 1.00000
  S6 S 0.94173 0.33078 0.20983 1.00000
  S7 S 0.94173 0.33078 0.79017 1.00000
  S8 S 0.44173 0.66922 0.29017 1.00000
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