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K3Ce3AlTe8

Alexandria ALEX

Alex-ID: agm004700367 · 空间群: R-3m (#166)

基础信息

化学式
K3Ce3AlTe8
Alex-ID
agm004700367
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
589.42
ų
晶胞参数 a
9.0100
Å
晶胞参数 b
9.0102
Å
晶胞参数 c
9.8677
Å
α 角
117.18
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
K3Ce3AlTe8
K
3.00 · 20.0%
Ce
3.00 · 20.0%
Al
1.00 · 6.7%
Te
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0636
eV/atom
形成能
-1.1143
eV/atom
校正后总能量
-66.7021
eV
原始总能量
-66.7021
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0075
eV
费米能级态密度
14.0845
总磁矩
1.9783
μB

其他信息

原型 ID

AB3C3D8_25_spg166

分解产物

K3(CeTe2)4 KAlTe2 CeTe2

计算时间

2023-02-08 06:33:08.872602

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: agm004700367).

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 agm004700367
data_agm004700367
_cell_length_a     9.00999
_cell_length_b     9.01022
_cell_length_c     9.86767
_cell_angle_alpha  117.18004
_cell_angle_beta   89.99769
_cell_angle_gamma  119.99865
_cell_volume       589.42268
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.50000 0.00000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.26191 0.52382 0.28578 1.00000
  Te2 Te 0.73809 0.47618 0.71422 1.00000
  Te3 Te 0.78118 0.56234 0.30488 1.00000
  Te4 Te 0.21882 0.43766 0.69512 1.00000
  Te5 Te 0.78146 0.02349 0.30501 1.00000
  Te6 Te 0.21854 0.97651 0.69499 1.00000
  Te7 Te 0.24218 0.02356 0.30502 1.00000
  Te8 Te 0.75782 0.97644 0.69498 1.00000
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