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KTa2AsO8

Alexandria ALEX

Alex-ID: agm004875012 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
KTa2AsO8
Alex-ID
agm004875012
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
218.02
ų
晶胞参数 a
5.5716
Å
晶胞参数 b
5.4089
Å
晶胞参数 c
9.1187
Å
α 角
69.58
°
β 角
72.21
°
γ 角
59.00
°

组成

元素组成（原子分数）
组成信息
化学式
KTa2AsO8
K
1.00 · 8.3%
Ta
2.00 · 16.7%
As
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2326
eV/atom
形成能
-2.5601
eV/atom
校正后总能量
-99.8435
eV
原始总能量
-94.2252
eV

电子结构

间接带隙
3.2688
eV
直接带隙
3.3584
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_330_spg12

分解产物

KAsO3 KTa4AsO13

计算时间

2023-01-03 11:29:03.287589

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: agm004875012).

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 agm004875012
data_agm004875012
_cell_length_a     5.57162
_cell_length_b     5.40891
_cell_length_c     9.11869
_cell_angle_alpha  69.57626
_cell_angle_beta   72.21142
_cell_angle_gamma  58.99979
_cell_volume       218.02275
_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 0.50000 0.50000 0.50000 1.00000
  Ta1 Ta 0.30330 0.21821 0.17519 1.00000
  Ta2 Ta 0.69670 0.78179 0.82481 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  O1 O 0.80806 0.76111 0.62277 1.00000
  O2 O 0.81209 0.40701 0.96881 1.00000
  O3 O 0.19194 0.23889 0.37723 1.00000
  O4 O 0.18791 0.59299 0.03119 1.00000
  O5 O 0.70387 0.97448 0.15477 1.00000
  O6 O 0.29613 0.02552 0.84523 1.00000
  O7 O 0.16688 0.97448 0.15477 1.00000
  O8 O 0.83312 0.02552 0.84523 1.00000
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