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Rb2TaPtS4

Alexandria ALEX

Alex-ID: agm004768698 · 空间群: Fddd (#70)

基础信息

化学式
Rb2TaPtS4
Alex-ID
agm004768698
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
481.30
ų
晶胞参数 a
5.7794
Å
晶胞参数 b
7.4216
Å
晶胞参数 c
12.5206
Å
α 角
84.84
°
β 角
76.66
°
γ 角
67.09
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2TaPtS4
Rb
4.00 · 25.0%
Ta
2.00 · 12.5%
Pt
2.00 · 12.5%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1125
eV/atom
形成能
-1.2914
eV/atom
校正后总能量
-93.4342
eV
原始总能量
-88.1265
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
14.2648
总磁矩
2.1287
μB

其他信息

原型 ID

ABC2D4_370_spg70

分解产物

Ta2Pt3S8 TaPt3 Rb3TaS4 PtS

计算时间

2023-01-30 23:56:34.605884

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: agm004768698).

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 agm004768698
data_agm004768698
_cell_length_a     5.77940
_cell_length_b     7.42158
_cell_length_c     12.52059
_cell_angle_alpha  84.84424
_cell_angle_beta   76.65607
_cell_angle_gamma  67.08505
_cell_volume       481.30135
_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 0.17864 1.00000 0.64273 1.00000
  Rb2 Rb 0.82136 0.00000 0.35727 1.00000
  Rb3 Rb 0.57136 0.50000 0.85727 1.00000
  Rb4 Rb 0.92864 0.50000 0.14273 1.00000
  Ta1 Ta 0.75000 0.50000 0.50000 1.00000
  Ta2 Ta 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.25000 0.50000 0.50000 1.00000
  Pt2 Pt 0.50000 0.00000 0.00000 1.00000
  S1 S 0.27588 0.80526 0.10909 1.00000
  S2 S 0.19023 0.19474 0.89091 1.00000
  S3 S 0.91886 0.80526 0.89091 1.00000
  S4 S 0.61503 0.19474 0.10909 1.00000
  S5 S 0.47412 0.69474 0.39091 1.00000
  S6 S 0.55977 0.30526 0.60909 1.00000
  S7 S 0.83114 0.69474 0.60909 1.00000
  S8 S 0.13497 0.30526 0.39091 1.00000
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