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CsK4GaO4

Alexandria ALEX

Alex-ID: agm006227136 · 空间群: Pbca (#61)

Alexandria Database API

基础信息

化学式
CsK4GaO4
Alex-ID
agm006227136
元素数
4
位点数
80
空间群
Pbca (#61)
晶系
orthorhombic
体积
1,681.98
ų
晶胞参数 a
6.7801
Å
晶胞参数 b
11.7470
Å
晶胞参数 c
21.1182
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CsK4GaO4
Cs
8.00 · 10.0%
K
32.00 · 40.0%
Ga
8.00 · 10.0%
O
32.00 · 40.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.7219
eV/atom
校正后总能量
-362.7548
eV
原始总能量
-340.2815
eV

电子结构

间接带隙
2.2373
eV
直接带隙
2.2415
eV
费米能级态密度
0.0000
总磁矩
1.5569
μB

其他信息

原型 ID

ABC4D4_12_spg61

分解产物

CsK4GaO4

计算时间

2024-10-23 16:19:10

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: agm006227136).

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 agm006227136
data_agm006227136
_cell_length_a     6.78009
_cell_length_b     11.74701
_cell_length_c     21.11823
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1681.97761
_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
  Cs1 Cs 0.42181 0.15450 0.49838 1.00000
  Cs2 Cs 0.92181 0.84550 0.00162 1.00000
  Cs3 Cs 0.07819 0.65450 0.50162 1.00000
  Cs4 Cs 0.57819 0.34550 0.99838 1.00000
  Cs5 Cs 0.57819 0.84550 0.50162 1.00000
  Cs6 Cs 0.07819 0.15450 0.99838 1.00000
  Cs7 Cs 0.92181 0.34550 0.49838 1.00000
  Cs8 Cs 0.42181 0.65450 0.00162 1.00000
  K1 K 0.58700 0.92344 0.25218 1.00000
  K2 K 0.08700 0.07656 0.24782 1.00000
  K3 K 0.91300 0.42344 0.74782 1.00000
  K4 K 0.41300 0.57656 0.75218 1.00000
  K5 K 0.41300 0.07656 0.74782 1.00000
  K6 K 0.91300 0.92344 0.75218 1.00000
  K7 K 0.08700 0.57656 0.25218 1.00000
  K8 K 0.58700 0.42344 0.24782 1.00000
  K9 K 0.40738 0.94219 0.06723 1.00000
  K10 K 0.59262 0.55781 0.56723 1.00000
  K11 K 0.09262 0.44219 0.93277 1.00000
  K12 K 0.09262 0.94219 0.56723 1.00000
  K13 K 0.59262 0.05781 0.93277 1.00000
  K14 K 0.40738 0.44219 0.43277 1.00000
  K15 K 0.90738 0.55781 0.06723 1.00000
  K16 K 0.08838 0.32587 0.32230 1.00000
  K17 K 0.58838 0.67413 0.17770 1.00000
  K18 K 0.41162 0.82587 0.67770 1.00000
  K19 K 0.91162 0.67413 0.67770 1.00000
  K20 K 0.41162 0.32587 0.82230 1.00000
  K21 K 0.58838 0.17413 0.32230 1.00000
  K22 K 0.08838 0.82587 0.17770 1.00000
  K23 K 0.41043 0.70259 0.36026 1.00000
  K24 K 0.91043 0.29741 0.13974 1.00000
  K25 K 0.08957 0.20259 0.63974 1.00000
  K26 K 0.58957 0.79741 0.86026 1.00000
  K27 K 0.58957 0.29741 0.63974 1.00000
  K28 K 0.08957 0.70259 0.86026 1.00000
  K29 K 0.91043 0.79741 0.36026 1.00000
  K30 K 0.41043 0.20259 0.13974 1.00000
  K31 K 0.90738 0.05781 0.43277 1.00000
  K32 K 0.91162 0.17413 0.82230 1.00000
  Ga1 Ga 0.80473 0.53429 0.37185 1.00000
  Ga2 Ga 0.30473 0.46571 0.12815 1.00000
  Ga3 Ga 0.69527 0.03429 0.62815 1.00000
  Ga4 Ga 0.19527 0.96571 0.87185 1.00000
  Ga5 Ga 0.19527 0.46571 0.62815 1.00000
  Ga6 Ga 0.69527 0.53429 0.87185 1.00000
  Ga7 Ga 0.30473 0.96571 0.37185 1.00000
  Ga8 Ga 0.80473 0.03429 0.12815 1.00000
  O1 O 0.27643 0.88297 0.79715 1.00000
  O2 O 0.77643 0.11703 0.70285 1.00000
  O3 O 0.22357 0.38297 0.20285 1.00000
  O4 O 0.72357 0.61703 0.29715 1.00000
  O5 O 0.72357 0.11703 0.20285 1.00000
  O6 O 0.22357 0.88297 0.29715 1.00000
  O7 O 0.77643 0.61703 0.79715 1.00000
  O8 O 0.27643 0.38297 0.70285 1.00000
  O9 O 0.31524 0.39533 0.55617 1.00000
  O10 O 0.81524 0.60467 0.94383 1.00000
  O11 O 0.81524 0.10467 0.55617 1.00000
  O12 O 0.31524 0.89533 0.94383 1.00000
  O13 O 0.68476 0.60467 0.44383 1.00000
  O14 O 0.18476 0.39533 0.05617 1.00000
  O15 O 0.08602 0.53774 0.37875 1.00000
  O16 O 0.58602 0.46226 0.12125 1.00000
  O17 O 0.41398 0.03774 0.62125 1.00000
  O18 O 0.91398 0.96226 0.87875 1.00000
  O19 O 0.91398 0.46226 0.62125 1.00000
  O20 O 0.41398 0.53774 0.87875 1.00000
  O21 O 0.18476 0.89533 0.44383 1.00000
  O22 O 0.58602 0.96226 0.37875 1.00000
  O23 O 0.08602 0.03774 0.12125 1.00000
  O24 O 0.72156 0.37811 0.36394 1.00000
  O25 O 0.22156 0.62189 0.13606 1.00000
  O26 O 0.77844 0.87811 0.63606 1.00000
  O27 O 0.27844 0.12189 0.86394 1.00000
  O28 O 0.27844 0.62189 0.63606 1.00000
  O29 O 0.77844 0.37811 0.86394 1.00000
  O30 O 0.22156 0.12189 0.36394 1.00000
  O31 O 0.72156 0.87811 0.13606 1.00000
  O32 O 0.68476 0.10467 0.05617 1.00000
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