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K2RbTe4As

Alexandria ALEX

Alex-ID: agm004870535 · 空间群: P1 (#1)

基础信息

化学式
K2RbTe4As
Alex-ID
agm004870535
元素数
4
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
673.57
ų
晶胞参数 a
10.3902
Å
晶胞参数 b
10.4378
Å
晶胞参数 c
10.6563
Å
α 角
112.89
°
β 角
133.03
°
γ 角
94.12
°

组成

元素组成(原子分数)
组成信息
化学式
K2RbTe4As
K
4.00 · 25.0%
Rb
2.00 · 12.5%
Te
8.00 · 50.0%
As
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0682
eV/atom
形成能
-0.6032
eV/atom
校正后总能量
-50.4283
eV
原始总能量
-50.4283
eV

电子结构

间接带隙
0.9924
eV
直接带隙
1.0432
eV
费米能级态密度
-0.0783
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_595_spg1

分解产物

K2RbTe3As K2Te3 Rb2Te3 As

计算时间

2023-01-22 11:43:19.703648

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: agm004870535).

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 agm004870535
data_agm004870535
_cell_length_a     10.39016
_cell_length_b     10.43777
_cell_length_c     10.65634
_cell_angle_alpha  112.88656
_cell_angle_beta   133.03420
_cell_angle_gamma  94.12329
_cell_volume       673.57164
_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
  K1 K 0.52440 0.97142 0.10506 1.00000
  K2 K 0.52910 0.07510 0.53783 1.00000
  K3 K 0.98078 0.99414 0.19318 1.00000
  K4 K 0.35216 0.31096 0.89475 1.00000
  Rb1 Rb 0.18870 0.54261 0.21974 1.00000
  Rb2 Rb 0.97008 0.56734 0.46856 1.00000
  Te1 Te 0.02188 0.74492 0.88810 1.00000
  Te2 Te 0.89464 0.30980 0.65898 1.00000
  Te3 Te 0.26471 0.92394 0.59008 1.00000
  Te4 Te 0.68322 0.15927 0.98656 1.00000
  Te5 Te 0.67906 0.65203 0.05014 1.00000
  Te6 Te 0.64973 0.76870 0.37123 1.00000
  Te7 Te 0.48109 0.44097 0.63145 1.00000
  Te8 Te 0.23554 0.16242 0.07818 1.00000
  As1 As 0.68504 0.45607 0.55662 1.00000
  As2 As 0.85986 0.92032 0.76954 1.00000
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