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K4Y3MnTe8

Alexandria ALEX

Alex-ID: agm004719085 · 空间群: R-3m (#166)

基础信息

化学式
K4Y3MnTe8
Alex-ID
agm004719085
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
560.09
ų
晶胞参数 a
8.8594
Å
晶胞参数 b
9.6977
Å
晶胞参数 c
8.8600
Å
α 角
117.18
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
K4Y3MnTe8
K
4.00 · 25.0%
Y
3.00 · 18.8%
Mn
1.00 · 6.3%
Te
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0471
eV/atom
形成能
-1.1507
eV/atom
校正后总能量
-76.5126
eV
原始总能量
-76.5126
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
4.0628
总磁矩
4.0401
μB

其他信息

原型 ID

AB3C4D8_65_spg12

分解产物

KYTe2 K2MnTe2 MnTe2

计算时间

2023-02-04 10:01:23.187621

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: agm004719085).

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 agm004719085
data_agm004719085
_cell_length_a     8.85937
_cell_length_b     9.69769
_cell_length_c     8.86002
_cell_angle_alpha  117.17995
_cell_angle_beta   119.99758
_cell_angle_gamma  90.00000
_cell_volume       560.09035
_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 0.00000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  K4 K 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.22460 0.69973 0.97515 1.00000
  Te2 Te 0.22472 0.69982 0.44944 1.00000
  Te3 Te 0.26279 0.28840 0.52559 1.00000
  Te4 Te 0.75055 0.69973 0.97515 1.00000
  Te5 Te 0.24945 0.30027 0.02485 1.00000
  Te6 Te 0.73721 0.71160 0.47441 1.00000
  Te7 Te 0.77528 0.30018 0.55056 1.00000
  Te8 Te 0.77540 0.30027 0.02485 1.00000
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