导航

HEAS Data Platform · 材料科学计算数据库

K4Ba2SnSb4

Alexandria ALEX

Alex-ID: agm020133429 · 空间群: P6_3cm (#185)

Alexandria Database API

基础信息

化学式
K4Ba2SnSb4
Alex-ID
agm020133429
元素数
4
位点数
66
空间群
P6_3cm (#185)
晶系
hexagonal
体积
2,801.84
ų
晶胞参数 a
19.5724
Å
晶胞参数 b
19.5724
Å
晶胞参数 c
8.4455
Å
α 角
90.00
°
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
K4Ba2SnSb4
K
24.00 · 36.4%
Ba
12.00 · 18.2%
Sn
6.00 · 9.1%
Sb
24.00 · 36.4%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.6468
eV/atom
校正后总能量
-215.1707
eV
原始总能量
-215.1707
eV

电子结构

间接带隙
0.3888
eV
直接带隙
0.3888
eV
费米能级态密度
-0.8055
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4D4_12_spg185

分解产物

K4Ba2SnSb4

计算时间

2024-12-25 04:22:55

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: agm020133429).

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 agm020133429
data_agm020133429
_cell_length_a     19.57239
_cell_length_b     19.57239
_cell_length_c     8.44549
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       2801.83933
_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 0.52029 0.34059 0.19100 1.00000
  K2 K 0.47971 0.65941 0.69100 1.00000
  K3 K 0.86380 0.86380 0.70054 1.00000
  K4 K 0.17970 0.65941 0.19100 1.00000
  K5 K 0.17970 0.52029 0.69100 1.00000
  K6 K 0.00000 0.13620 0.70054 1.00000
  K7 K 0.34059 0.82030 0.69100 1.00000
  K8 K 0.34059 0.52029 0.19100 1.00000
  K9 K 0.86380 0.00000 0.20054 1.00000
  K10 K 0.00000 0.86380 0.20054 1.00000
  K11 K 0.52811 0.52811 0.38372 1.00000
  K12 K 0.47971 0.82030 0.19100 1.00000
  K13 K 0.13620 0.13620 0.20054 1.00000
  K14 K 0.00000 0.47189 0.38372 1.00000
  K15 K 0.47189 0.47189 0.88372 1.00000
  K16 K 0.00000 0.52811 0.88372 1.00000
  K17 K 0.47189 0.00000 0.38372 1.00000
  K18 K 0.82030 0.34059 0.69100 1.00000
  K19 K 0.82030 0.47971 0.19100 1.00000
  K20 K 0.13620 0.00000 0.70054 1.00000
  K21 K 0.52029 0.17970 0.69100 1.00000
  K22 K 0.52811 0.00000 0.88372 1.00000
  K23 K 0.65941 0.17970 0.19100 1.00000
  K24 K 0.65941 0.47971 0.69100 1.00000
  Ba1 Ba 0.33103 0.18621 0.88026 1.00000
  Ba2 Ba 0.18621 0.85518 0.38026 1.00000
  Ba3 Ba 0.66897 0.85518 0.88026 1.00000
  Ba4 Ba 0.33103 0.14482 0.38026 1.00000
  Ba5 Ba 0.14482 0.33103 0.38026 1.00000
  Ba6 Ba 0.81379 0.66897 0.38026 1.00000
  Ba7 Ba 0.14482 0.81379 0.88026 1.00000
  Ba8 Ba 0.85518 0.18621 0.38026 1.00000
  Ba9 Ba 0.85518 0.66897 0.88026 1.00000
  Ba10 Ba 0.66897 0.81379 0.38026 1.00000
  Ba11 Ba 0.81379 0.14482 0.88026 1.00000
  Ba12 Ba 0.18621 0.33103 0.88026 1.00000
  Sn1 Sn 0.33386 0.33386 0.50353 1.00000
  Sn2 Sn 0.66614 0.00000 0.50353 1.00000
  Sn3 Sn 0.33386 0.00000 0.00353 1.00000
  Sn4 Sn 0.66614 0.66614 0.00353 1.00000
  Sn5 Sn 0.00000 0.33386 0.00353 1.00000
  Sn6 Sn 0.00000 0.66614 0.50353 1.00000
  Sb1 Sb 0.80746 0.80746 0.11012 1.00000
  Sb2 Sb 0.00000 0.67961 0.15922 1.00000
  Sb3 Sb 0.53142 0.85632 0.60494 1.00000
  Sb4 Sb 0.00000 0.19254 0.11012 1.00000
  Sb5 Sb 0.14368 0.67511 0.60494 1.00000
  Sb6 Sb 0.32489 0.46858 0.60494 1.00000
  Sb7 Sb 0.32039 0.32039 0.15922 1.00000
  Sb8 Sb 0.19254 0.19254 0.61012 1.00000
  Sb9 Sb 0.32039 0.00000 0.65922 1.00000
  Sb10 Sb 0.85632 0.53142 0.60494 1.00000
  Sb11 Sb 0.67511 0.14368 0.60494 1.00000
  Sb12 Sb 0.53142 0.67511 0.10494 1.00000
  Sb13 Sb 0.85632 0.32489 0.10494 1.00000
  Sb14 Sb 0.46858 0.14368 0.10494 1.00000
  Sb15 Sb 0.00000 0.80746 0.61012 1.00000
  Sb16 Sb 0.19254 0.00000 0.11012 1.00000
  Sb17 Sb 0.00000 0.32039 0.65922 1.00000
  Sb18 Sb 0.80746 0.00000 0.61012 1.00000
  Sb19 Sb 0.32489 0.85632 0.10494 1.00000
  Sb20 Sb 0.67511 0.53142 0.10494 1.00000
  Sb21 Sb 0.67961 0.00000 0.15922 1.00000
  Sb22 Sb 0.46858 0.32489 0.60494 1.00000
  Sb23 Sb 0.67961 0.67961 0.65922 1.00000
  Sb24 Sb 0.14368 0.46858 0.10494 1.00000
获取直接链接