导航

HEAS Data Platform · 材料科学计算数据库

K3CaGa3B12S12Cl

Alexandria ALEX

Alex-ID: agm010341441 · 空间群: P6_322 (#182)

Alexandria Database API

基础信息

化学式
K3CaGa3B12S12Cl
Alex-ID
agm010341441
元素数
6
位点数
64
空间群
P6_322 (#182)
晶系
hexagonal
体积
1,346.24
ų
晶胞参数 a
12.7699
Å
晶胞参数 b
12.7699
Å
晶胞参数 c
9.5328
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
K3CaGa3B12S12Cl
K
6.00 · 9.4%
Ca
2.00 · 3.1%
Ga
6.00 · 9.4%
B
24.00 · 37.5%
S
24.00 · 37.5%
Cl
2.00 · 3.1%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.0628
eV/atom
校正后总能量
-358.6385
eV
原始总能量
-342.7154
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0190
eV
费米能级态密度
37.8419
总磁矩
0.0007
μB

其他信息

原型 ID

ABC3D3E12F12_0_spg182

分解产物

K3CaGa3B12S12Cl

计算时间

2024-08-25 00:08:23.459815

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: agm010341441).

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 agm010341441
data_agm010341441
_cell_length_a     12.76988
_cell_length_b     12.76988
_cell_length_c     9.53276
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1346.24229
_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 0.79484 0.50000 1.00000
  K2 K 0.20516 0.20516 0.50000 1.00000
  K3 K 0.79484 0.00000 0.50000 1.00000
  K4 K 0.00000 0.20516 0.00000 1.00000
  K5 K 0.79484 0.79484 0.00000 1.00000
  K6 K 0.20516 0.00000 0.00000 1.00000
  Ca1 Ca 0.33333 0.66667 0.75000 1.00000
  Ca2 Ca 0.66667 0.33333 0.25000 1.00000
  Ga1 Ga 0.00000 0.46463 0.50000 1.00000
  Ga2 Ga 0.53537 0.53537 0.50000 1.00000
  Ga3 Ga 0.46463 0.00000 0.50000 1.00000
  Ga4 Ga 0.00000 0.53537 0.00000 1.00000
  Ga5 Ga 0.46463 0.46463 0.00000 1.00000
  Ga6 Ga 0.53537 0.00000 0.00000 1.00000
  B1 B 0.20222 0.53422 0.28433 1.00000
  B2 B 0.46578 0.66800 0.28433 1.00000
  B3 B 0.33200 0.79778 0.28433 1.00000
  B4 B 0.53422 0.20222 0.71567 1.00000
  B5 B 0.66800 0.46578 0.71567 1.00000
  B6 B 0.79778 0.33200 0.71567 1.00000
  B7 B 0.79778 0.46578 0.78433 1.00000
  B8 B 0.53422 0.33200 0.78433 1.00000
  B9 B 0.66800 0.20222 0.78433 1.00000
  B10 B 0.46578 0.79778 0.21567 1.00000
  B11 B 0.33200 0.53422 0.21567 1.00000
  B12 B 0.20222 0.66800 0.21567 1.00000
  B13 B 0.25160 0.66493 0.39182 1.00000
  B14 B 0.33507 0.58666 0.39182 1.00000
  B15 B 0.41334 0.74840 0.39182 1.00000
  B16 B 0.66493 0.25160 0.60818 1.00000
  B17 B 0.58666 0.33507 0.60818 1.00000
  B18 B 0.74840 0.41334 0.60818 1.00000
  B19 B 0.74840 0.33507 0.89182 1.00000
  B20 B 0.66493 0.41334 0.89182 1.00000
  B21 B 0.58666 0.25160 0.89182 1.00000
  B22 B 0.33507 0.74840 0.10818 1.00000
  B23 B 0.41334 0.66493 0.10818 1.00000
  B24 B 0.25160 0.58666 0.10818 1.00000
  S1 S 0.06235 0.39071 0.32092 1.00000
  S2 S 0.60929 0.67164 0.32092 1.00000
  S3 S 0.32836 0.93765 0.32092 1.00000
  S4 S 0.39071 0.06235 0.67908 1.00000
  S5 S 0.67164 0.60929 0.67908 1.00000
  S6 S 0.93765 0.32836 0.67908 1.00000
  S7 S 0.93765 0.60929 0.82092 1.00000
  S8 S 0.39071 0.32836 0.82092 1.00000
  S9 S 0.67164 0.06235 0.82092 1.00000
  S10 S 0.60929 0.93765 0.17908 1.00000
  S11 S 0.32836 0.39071 0.17908 1.00000
  S12 S 0.06235 0.67164 0.17908 1.00000
  S13 S 0.16115 0.65753 0.54857 1.00000
  S14 S 0.34247 0.50362 0.54857 1.00000
  S15 S 0.49638 0.83885 0.54857 1.00000
  S16 S 0.65753 0.16115 0.45143 1.00000
  S17 S 0.50362 0.34247 0.45143 1.00000
  S18 S 0.83885 0.49638 0.45143 1.00000
  S19 S 0.83885 0.34247 0.04857 1.00000
  S20 S 0.65753 0.49638 0.04857 1.00000
  S21 S 0.50362 0.16115 0.04857 1.00000
  S22 S 0.34247 0.83885 0.95143 1.00000
  S23 S 0.49638 0.65753 0.95143 1.00000
  S24 S 0.16115 0.50362 0.95143 1.00000
  Cl1 Cl 0.00000 0.00000 0.25000 1.00000
  Cl2 Cl 0.00000 0.00000 0.75000 1.00000
获取直接链接