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KNa4GaO4

Alexandria ALEX

Alex-ID: agm005288530 · 空间群: Pbca (#61)

Alexandria Database API

基础信息

化学式
KNa4GaO4
Alex-ID
agm005288530
元素数
4
位点数
80
空间群
Pbca (#61)
晶系
orthorhombic
体积
1,216.38
ų
晶胞参数 a
6.0381
Å
晶胞参数 b
10.6616
Å
晶胞参数 c
18.8952
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
KNa4GaO4
K
8.00 · 10.0%
Na
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
-1.8163
eV/atom
校正后总能量
-379.2264
eV
原始总能量
-356.7531
eV

电子结构

间接带隙
2.3733
eV
直接带隙
2.3733
eV
费米能级态密度
0.0000
总磁矩
1.0940
μB

其他信息

原型 ID

ABC4D4_12_spg61

分解产物

KNa4GaO4

计算时间

2023-02-24 11:07:48.314277

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: agm005288530).

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 agm005288530
data_agm005288530
_cell_length_a     6.03808
_cell_length_b     10.66158
_cell_length_c     18.89515
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1216.38369
_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 0.40952 0.34214 0.50242 1.00000
  K2 K 0.90952 0.65786 0.99758 1.00000
  K3 K 0.09048 0.84214 0.49758 1.00000
  K4 K 0.59048 0.15786 0.00242 1.00000
  K5 K 0.59048 0.65786 0.49758 1.00000
  K6 K 0.09048 0.34214 0.00242 1.00000
  K7 K 0.90952 0.15786 0.50242 1.00000
  K8 K 0.40952 0.84214 0.99758 1.00000
  Na1 Na 0.43903 0.92951 0.25308 1.00000
  Na2 Na 0.93903 0.07049 0.24692 1.00000
  Na3 Na 0.06097 0.42951 0.74692 1.00000
  Na4 Na 0.56097 0.57049 0.75308 1.00000
  Na5 Na 0.56097 0.07049 0.74692 1.00000
  Na6 Na 0.06097 0.92951 0.75308 1.00000
  Na7 Na 0.93903 0.57049 0.25308 1.00000
  Na8 Na 0.43903 0.42951 0.24692 1.00000
  Na9 Na 0.42285 0.67654 0.32254 1.00000
  Na10 Na 0.57715 0.82346 0.82254 1.00000
  Na11 Na 0.07715 0.17654 0.67746 1.00000
  Na12 Na 0.07715 0.67654 0.82254 1.00000
  Na13 Na 0.57715 0.32346 0.67746 1.00000
  Na14 Na 0.42285 0.17654 0.17746 1.00000
  Na15 Na 0.92285 0.82346 0.32254 1.00000
  Na16 Na 0.61045 0.19465 0.35306 1.00000
  Na17 Na 0.11045 0.80535 0.14694 1.00000
  Na18 Na 0.88955 0.69465 0.64694 1.00000
  Na19 Na 0.38955 0.80535 0.64694 1.00000
  Na20 Na 0.88955 0.19465 0.85306 1.00000
  Na21 Na 0.11045 0.30535 0.35306 1.00000
  Na22 Na 0.61045 0.69465 0.14694 1.00000
  Na23 Na 0.90452 0.44527 0.56685 1.00000
  Na24 Na 0.40452 0.55473 0.93315 1.00000
  Na25 Na 0.59548 0.94527 0.43315 1.00000
  Na26 Na 0.09548 0.05473 0.06685 1.00000
  Na27 Na 0.09548 0.55473 0.43315 1.00000
  Na28 Na 0.59548 0.44527 0.06685 1.00000
  Na29 Na 0.40452 0.05473 0.56685 1.00000
  Na30 Na 0.90452 0.94527 0.93315 1.00000
  Na31 Na 0.92285 0.32346 0.17746 1.00000
  Na32 Na 0.38955 0.30535 0.85306 1.00000
  Ga1 Ga 0.69951 0.46299 0.37182 1.00000
  Ga2 Ga 0.19951 0.53701 0.12818 1.00000
  Ga3 Ga 0.80049 0.96299 0.62818 1.00000
  Ga4 Ga 0.30049 0.03701 0.87182 1.00000
  Ga5 Ga 0.30049 0.53701 0.62818 1.00000
  Ga6 Ga 0.80049 0.46299 0.87182 1.00000
  Ga7 Ga 0.19951 0.03701 0.37182 1.00000
  Ga8 Ga 0.69951 0.96299 0.12818 1.00000
  O1 O 0.29103 0.12921 0.29052 1.00000
  O2 O 0.79103 0.87079 0.20948 1.00000
  O3 O 0.20897 0.62921 0.70948 1.00000
  O4 O 0.70897 0.37079 0.79052 1.00000
  O5 O 0.70897 0.87079 0.70948 1.00000
  O6 O 0.20897 0.12921 0.79052 1.00000
  O7 O 0.79103 0.37079 0.29052 1.00000
  O8 O 0.29103 0.62921 0.20948 1.00000
  O9 O 0.70213 0.63234 0.86397 1.00000
  O10 O 0.20213 0.36766 0.63603 1.00000
  O11 O 0.20213 0.86766 0.86397 1.00000
  O12 O 0.70213 0.13234 0.63603 1.00000
  O13 O 0.29787 0.36766 0.13603 1.00000
  O14 O 0.79787 0.63234 0.36397 1.00000
  O15 O 0.38739 0.46446 0.37401 1.00000
  O16 O 0.88739 0.53554 0.12599 1.00000
  O17 O 0.11261 0.96446 0.62599 1.00000
  O18 O 0.61261 0.03554 0.87401 1.00000
  O19 O 0.61261 0.53554 0.62599 1.00000
  O20 O 0.11261 0.46446 0.87401 1.00000
  O21 O 0.79787 0.13234 0.13603 1.00000
  O22 O 0.88739 0.03554 0.37401 1.00000
  O23 O 0.38739 0.96446 0.12599 1.00000
  O24 O 0.33419 0.61431 0.04941 1.00000
  O25 O 0.83419 0.38569 0.45059 1.00000
  O26 O 0.16581 0.11431 0.95059 1.00000
  O27 O 0.66581 0.88569 0.54941 1.00000
  O28 O 0.66581 0.38569 0.95059 1.00000
  O29 O 0.16581 0.61431 0.54941 1.00000
  O30 O 0.83419 0.88569 0.04941 1.00000
  O31 O 0.33419 0.11431 0.45059 1.00000
  O32 O 0.29787 0.86766 0.36397 1.00000
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