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K3(CrTe2)5

Alexandria ALEX

Alex-ID: agm008192595 · 空间群: P1 (#1)

基础信息

化学式
K3(CrTe2)5
Alex-ID
agm008192595
元素数
3
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
572.61
ų
晶胞参数 a
6.8305
Å
晶胞参数 b
9.7175
Å
晶胞参数 c
10.4507
Å
α 角
118.46
°
β 角
96.17
°
γ 角
103.66
°

组成

元素组成(原子分数)
组成信息
化学式
K3(CrTe2)5
K
3.00 · 16.7%
Cr
5.00 · 27.8%
Te
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.4722
eV/atom
校正后总能量
-91.3396
eV
原始总能量
-91.3396
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0093
eV
费米能级态密度
4.9846
总磁矩
13.8483
μB

其他信息

原型 ID

A3B5C10_20_spg1

分解产物

K3(CrTe2)5

计算时间

2024-09-13 22:20:49.432978

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: agm008192595).

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 agm008192595
data_agm008192595
_cell_length_a     6.83045
_cell_length_b     9.71746
_cell_length_c     10.45073
_cell_angle_alpha  118.45624
_cell_angle_beta   96.17284
_cell_angle_gamma  103.66010
_cell_volume       572.60890
_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 0.69061 0.47447 0.97534 1.00000
  K2 K 0.12460 0.09960 0.59838 1.00000
  K3 K 0.31835 0.72699 0.22776 1.00000
  Cr1 Cr 0.01672 0.99697 0.99660 1.00000
  Cr2 Cr 0.81709 0.60143 0.60306 1.00000
  Cr3 Cr 0.61991 0.20032 0.19886 1.00000
  Cr4 Cr 0.41971 0.79962 0.80191 1.00000
  Cr5 Cr 0.21545 0.40118 0.39917 1.00000
  Te1 Te 0.97835 0.30663 0.12586 1.00000
  Te2 Te 0.76820 0.90706 0.72768 1.00000
  Te3 Te 0.85688 0.29363 0.47083 1.00000
  Te4 Te 0.57881 0.50814 0.32910 1.00000
  Te5 Te 0.66655 0.89292 0.07347 1.00000
  Te6 Te 0.37211 0.10462 0.92651 1.00000
  Te7 Te 0.45782 0.49117 0.66987 1.00000
  Te8 Te 0.17233 0.70856 0.53148 1.00000
  Te9 Te 0.26146 0.09567 0.27094 1.00000
  Te10 Te 0.06506 0.69121 0.87303 1.00000
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