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KPa(TlTe2)2

Alexandria ALEX

Alex-ID: agm004861237 · 空间群: P2/m (#10)

基础信息

化学式
KPa(TlTe2)2
Alex-ID
agm004861237
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
306.01
ų
晶胞参数 a
4.6003
Å
晶胞参数 b
8.3853
Å
晶胞参数 c
8.3190
Å
α 角
72.47
°
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
KPa(TlTe2)2
K
1.00 · 12.5%
Pa
1.00 · 12.5%
Tl
2.00 · 25.0%
Te
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0358
eV/atom
形成能
-0.6960
eV/atom
校正后总能量
-33.4682
eV
原始总能量
-33.4682
eV

电子结构

间接带隙
0.2498
eV
直接带隙
0.5696
eV
费米能级态密度
-0.1250
总磁矩
0.0746
μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

PaTl3Te4 K3PaTe4

计算时间

2022-07-16 17:13:56.956231

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: agm004861237).

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 agm004861237
data_agm004861237
_cell_length_a     4.60030
_cell_length_b     8.38526
_cell_length_c     8.31904
_cell_angle_alpha  72.47461
_cell_angle_beta   89.99973
_cell_angle_gamma  89.99969
_cell_volume       306.00939
_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 0.50000 0.50000 1.00000 1.00000
  Pa1 Pa 0.00000 0.49999 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 1.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.00000 0.72383 0.71206 1.00000
  Te2 Te 1.00000 0.27617 0.28794 1.00000
  Te3 Te 0.50000 0.71379 0.29332 1.00000
  Te4 Te 0.50000 0.28622 0.70668 1.00000
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