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K2(CrTe2)3

Alexandria ALEX

Alex-ID: agm005604449 · 空间群: C2/m (#12)

基础信息

化学式
K2(CrTe2)3
Alex-ID
agm005604449
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
345.16
ų
晶胞参数 a
6.8723
Å
晶胞参数 b
6.8739
Å
晶胞参数 c
8.7421
Å
α 角
82.47
°
β 角
74.80
°
γ 角
60.01
°

组成

元素组成(原子分数)
组成信息
化学式
K2(CrTe2)3
K
2.00 · 18.2%
Cr
3.00 · 27.3%
Te
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0097
eV/atom
形成能
-0.4784
eV/atom
校正后总能量
-55.1868
eV
原始总能量
-55.1868
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
2.7067
总磁矩
8.3929
μB

其他信息

原型 ID

A2B3C6_107_spg12

分解产物

KCrTe2 K3(CrTe2)5

计算时间

2023-06-12 12:13:19.652658

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: agm005604449).

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 agm005604449
data_agm005604449
_cell_length_a     6.87228
_cell_length_b     6.87391
_cell_length_c     8.74205
_cell_angle_alpha  82.46811
_cell_angle_beta   74.79829
_cell_angle_gamma  60.00782
_cell_volume       345.15515
_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 0.16655 0.66689 0.50000 1.00000
  K2 K 0.83345 0.33311 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.33246 0.33509 1.00000 1.00000
  Cr3 Cr 0.66754 0.66491 0.00000 1.00000
  Te1 Te 0.39323 0.66862 0.82048 1.00000
  Te2 Te 0.72467 0.00000 0.82037 1.00000
  Te3 Te 0.06185 0.33138 0.82048 1.00000
  Te4 Te 0.27532 1.00000 0.17963 1.00000
  Te5 Te 0.60677 0.33138 0.17952 1.00000
  Te6 Te 0.93815 0.66862 0.17952 1.00000
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