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KYb2S9

Alexandria ALEX

Alex-ID: agm101687948 · 空间群: P1 (#1)

基础信息

化学式
KYb2S9
Alex-ID
agm101687948
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
288.83
ų
晶胞参数 a
4.1928
Å
晶胞参数 b
8.6200
Å
晶胞参数 c
8.6922
Å
α 角
109.76
°
β 角
89.84
°
γ 角
101.64
°

组成

元素组成(原子分数)
组成信息
化学式
KYb2S9
K
1.00 · 8.3%
Yb
2.00 · 16.7%
S
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.1281
eV/atom
形成能
-1.2527
eV/atom
校正后总能量
-56.3332
eV
原始总能量
-50.3621
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0044
eV
费米能级态密度
24.3429
总磁矩
0.8427
μB

其他信息

原型 ID

AB2C9_260_spg12

分解产物

YbS2 KS5

计算时间

2025-05-24 02:52:04

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: agm101687948).

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 agm101687948
data_agm101687948
_cell_length_a     4.19277
_cell_length_b     8.62004
_cell_length_c     8.69218
_cell_angle_alpha  109.76405
_cell_angle_beta   89.83956
_cell_angle_gamma  101.64434
_cell_volume       288.83006
_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 0.99462 0.04030 0.06873 1.00000
  Yb1 Yb 0.09603 0.28332 0.62630 1.00000
  Yb2 Yb 0.87865 0.65155 0.27283 1.00000
  S1 S 0.51135 0.16993 0.83772 1.00000
  S2 S 0.95697 0.51675 0.92478 1.00000
  S3 S 0.28301 0.52658 0.44275 1.00000
  S4 S 0.70995 0.53336 0.73050 1.00000
  S5 S 0.46471 0.87576 0.24892 1.00000
  S6 S 0.32575 0.92208 0.70283 1.00000
  S7 S 0.29064 0.42672 0.18951 1.00000
  S8 S 0.94246 0.91994 0.56379 1.00000
  S9 S 0.54586 0.13371 0.39134 1.00000
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