KTcO4

Alexandria ALEX

Alex-ID: agm005753858 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

KTcO4

Alex-ID

agm005753858

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

464.37

Å³

晶胞参数 a

7.6582

晶胞参数 b

7.7451

晶胞参数 c

8.0506

α 角

90.00

β 角

90.00

γ 角

103.48

组成

元素组成（原子分数）

组成信息

化学式

KTcO4

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0106

eV/atom

形成能

-2.1486

eV/atom

校正后总能量

-176.7709

原始总能量

-165.5343

电子结构

间接带隙

3.3719

直接带隙

3.3732

费米能级态密度

0.0000

总磁矩

0.1791

μB

其他信息

原型 ID

ABC4_111_spg14

分解产物

KTcO4

计算时间

2023-07-30 23:32:12.959632

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: agm005753858).

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 agm005753858
data_agm005753858
_cell_length_a     7.65825
_cell_length_b     7.74515
_cell_length_c     8.05064
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.47723
_cell_volume       464.36836
_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 0.40047 0.22736 0.84963 1.00000
  K2 K 0.09953 0.27264 0.34963 1.00000
  K3 K 0.90047 0.72736 0.65037 1.00000
  K4 K 0.59953 0.77264 0.15037 1.00000
  Tc1 Tc 0.88355 0.19371 0.83820 1.00000
  Tc2 Tc 0.61645 0.30629 0.33820 1.00000
  Tc3 Tc 0.38355 0.69371 0.66180 1.00000
  Tc4 Tc 0.11645 0.80629 0.16180 1.00000
  O1 O 0.70092 0.02675 0.89945 1.00000
  O2 O 0.98262 0.12109 0.66473 1.00000
  O3 O 0.69679 0.11992 0.28941 1.00000
  O4 O 0.45720 0.25796 0.49681 1.00000
  O5 O 0.80321 0.38008 0.78941 1.00000
  O6 O 0.04280 0.24204 0.99681 1.00000
  O7 O 0.51738 0.37891 0.16473 1.00000
  O8 O 0.79908 0.47325 0.39945 1.00000
  O9 O 0.20092 0.52675 0.60055 1.00000
  O10 O 0.48262 0.62109 0.83527 1.00000
  O11 O 0.95720 0.75796 0.00319 1.00000
  O12 O 0.19679 0.61992 0.21059 1.00000
  O13 O 0.54280 0.74204 0.50319 1.00000
  O14 O 0.30321 0.88008 0.71059 1.00000
  O15 O 0.01738 0.87891 0.33527 1.00000
  O16 O 0.29908 0.97325 0.10055 1.00000

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