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K2AlTeO6

Alexandria ALEX

Alex-ID: agm004934652 · 空间群: R-3m (#166)

基础信息

化学式
K2AlTeO6
Alex-ID
agm004934652
元素数
4
位点数
20
空间群
R-3m (#166)
晶系
trigonal
体积
267.63
ų
晶胞参数 a
5.7316
Å
晶胞参数 b
5.7316
Å
晶胞参数 c
9.9720
Å
α 角
73.30
°
β 角
73.30
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
K2AlTeO6
K
4.00 · 20.0%
Al
2.00 · 10.0%
Te
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1584
eV/atom
形成能
-2.0094
eV/atom
校正后总能量
-117.8700
eV
原始总能量
-109.4425
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0049
eV
费米能级态密度
8.5114
总磁矩
2.0332
μB

其他信息

原型 ID

ABC2D6_394_spg166

分解产物

KO4 Al2TeO6 K2TeO4 KAl11O17

计算时间

2022-07-29 06:06:56.341438

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: agm004934652).

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 agm004934652
data_agm004934652
_cell_length_a     5.73161
_cell_length_b     5.73161
_cell_length_c     9.97198
_cell_angle_alpha  73.29848
_cell_angle_beta   73.29848
_cell_angle_gamma  60.00000
_cell_volume       267.62779
_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 0.86779 0.86779 0.39662 1.00000
  K2 K 0.13221 0.13221 0.60338 1.00000
  K3 K 0.71671 0.71671 0.84988 1.00000
  K4 K 0.28329 0.28329 0.15012 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.59423 0.59423 0.21729 1.00000
  Te2 Te 0.40577 0.40577 0.78271 1.00000
  O1 O 0.83434 0.40060 0.36446 1.00000
  O2 O 0.40060 0.83434 0.36446 1.00000
  O3 O 0.40060 0.40060 0.36446 1.00000
  O4 O 0.16566 0.59940 0.63554 1.00000
  O5 O 0.59940 0.16566 0.63554 1.00000
  O6 O 0.59940 0.59940 0.63554 1.00000
  O7 O 0.70859 0.20395 0.88351 1.00000
  O8 O 0.20395 0.70859 0.88351 1.00000
  O9 O 0.20395 0.20395 0.88351 1.00000
  O10 O 0.29141 0.79605 0.11649 1.00000
  O11 O 0.79605 0.29141 0.11649 1.00000
  O12 O 0.79605 0.79605 0.11649 1.00000
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