导航

HEAS Data Platform · 材料科学计算数据库

K3Nd2YS6

Alexandria ALEX

Alex-ID: agm034850436 · 空间群: C2/m (#12)

基础信息

化学式
K3Nd2YS6
Alex-ID
agm034850436
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
331.03
ų
晶胞参数 a
9.7402
Å
晶胞参数 b
9.7402
Å
晶胞参数 c
8.8171
Å
α 角
72.40
°
β 角
107.60
°
γ 角
155.41
°

组成

元素组成(原子分数)
组成信息
化学式
K3Nd2YS6
K
3.00 · 25.0%
Nd
2.00 · 16.7%
Y
1.00 · 8.3%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0032
eV/atom
形成能
-2.1917
eV/atom
校正后总能量
-70.3791
eV
原始总能量
-66.3984
eV

电子结构

间接带隙
2.2570
eV
直接带隙
2.3994
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_456_spg12

分解产物

KNdS2 KYS2

计算时间

2025-02-26 04:25:39

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: agm034850436).

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 agm034850436
data_agm034850436
_cell_length_a     9.74020
_cell_length_b     9.74020
_cell_length_c     8.81713
_cell_angle_alpha  72.39575
_cell_angle_beta   107.60425
_cell_angle_gamma  155.40658
_cell_volume       331.03083
_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 0.50000 0.50000 1.00000
  K2 K 0.83302 0.16698 0.16580 1.00000
  K3 K 0.16698 0.83302 0.83420 1.00000
  Nd1 Nd 0.83482 0.16518 0.66889 1.00000
  Nd2 Nd 0.16518 0.83482 0.33111 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  S1 S 0.34615 0.65385 0.89760 1.00000
  S2 S 0.67590 0.32410 0.56065 1.00000
  S3 S 0.65385 0.34615 0.10240 1.00000
  S4 S 0.00763 0.99237 0.21799 1.00000
  S5 S 0.99237 0.00763 0.78201 1.00000
  S6 S 0.32410 0.67590 0.43935 1.00000
获取直接链接