KNa3Ti2Al2(AsO4)6

Alexandria ALEX

Alex-ID: agm010259062 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

KNa3Ti2Al2(AsO4)6

Alex-ID

agm010259062

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

526.29

Å³

晶胞参数 a

8.8068

晶胞参数 b

8.8317

晶胞参数 c

9.2782

α 角

62.02

β 角

62.01

γ 角

60.24

组成

元素组成（原子分数）

组成信息

化学式

KNa3Ti2Al2(AsO4)6

1.00 · 2.6%

3.00 · 7.9%

2.00 · 5.3%

6.00 · 15.8%

24.00 · 63.2%

能量与稳定性

凸包上方能量

0.0229

eV/atom

形成能

-2.3239

eV/atom

校正后总能量

-263.5438

原始总能量

-246.6888

电子结构

间接带隙

2.9127

直接带隙

2.9501

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D3E6F24_0_spg1

分解产物

NaAlAs2O7 KTiAsO5 NaTiAsO5

计算时间

2025-03-12 07:24:54

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: agm010259062).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010259062
data_agm010259062
_cell_length_a     8.80682
_cell_length_b     8.83168
_cell_length_c     9.27820
_cell_angle_alpha  62.02239
_cell_angle_beta   62.01192
_cell_angle_gamma  60.24008
_cell_volume       526.29215
_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 0.00107 0.00427 0.99647 1.00000
  Na1 Na 0.53655 0.34586 0.46666 1.00000
  Na2 Na 0.84109 0.59147 0.31880 1.00000
  Na3 Na 0.25894 0.81421 0.33511 1.00000
  Ti1 Ti 0.37028 0.34866 0.91920 1.00000
  Ti2 Ti 0.15591 0.13720 0.55972 1.00000
  Al1 Al 0.85323 0.84586 0.44983 1.00000
  Al2 Al 0.65710 0.63474 0.05913 1.00000
  As1 As 0.26512 0.51562 0.24913 1.00000
  As2 As 0.48438 0.00736 0.75282 1.00000
  As3 As 0.98161 0.23960 0.24234 1.00000
  As4 As 0.03020 0.73890 0.75157 1.00000
  As5 As 0.54524 0.96379 0.24176 1.00000
  As6 As 0.75771 0.47055 0.74619 1.00000
  O1 O 0.06089 0.69366 0.28942 1.00000
  O2 O 0.28564 0.31709 0.42088 1.00000
  O3 O 0.30483 0.02435 0.71017 1.00000
  O4 O 0.43975 0.56959 0.22423 1.00000
  O5 O 0.49505 0.83479 0.93873 1.00000
  O6 O 0.74145 0.48036 0.93093 1.00000
  O7 O 0.67375 0.00675 0.57459 1.00000
  O8 O 0.43032 0.21657 0.76792 1.00000
  O9 O 0.97198 0.02987 0.29592 1.00000
  O10 O 0.77975 0.41942 0.22297 1.00000
  O11 O 0.85699 0.71998 0.94001 1.00000
  O12 O 0.01733 0.72982 0.57788 1.00000
  O13 O 0.00338 0.26885 0.40311 1.00000
  O14 O 0.16484 0.24888 0.06004 1.00000
  O15 O 0.23506 0.56603 0.77313 1.00000
  O16 O 0.04964 0.94518 0.70025 1.00000
  O17 O 0.58442 0.76154 0.22285 1.00000
  O18 O 0.33701 0.98814 0.40321 1.00000
  O19 O 0.27531 0.49358 0.07131 1.00000
  O20 O 0.53240 0.14182 0.05663 1.00000
  O21 O 0.58491 0.41489 0.76842 1.00000
  O22 O 0.72621 0.93692 0.28620 1.00000
  O23 O 0.74934 0.66165 0.57067 1.00000
  O24 O 0.96130 0.29118 0.70181 1.00000

获取直接链接