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KBa(TcO4)2

Alexandria ALEX

Alex-ID: agm004875425 · 空间群: C2/m (#12)

基础信息

化学式
KBa(TcO4)2
Alex-ID
agm004875425
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
241.42
ų
晶胞参数 a
6.8434
Å
晶胞参数 b
6.5227
Å
晶胞参数 c
7.9244
Å
α 角
54.66
°
β 角
64.42
°
γ 角
58.36
°

组成

元素组成(原子分数)
组成信息
化学式
KBa(TcO4)2
K
1.00 · 8.3%
Ba
1.00 · 8.3%
Tc
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0472
eV/atom
形成能
-2.2794
eV/atom
校正后总能量
-90.7748
eV
原始总能量
-85.1565
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0094
eV
费米能级态密度
7.5538
总磁矩
1.1000
μB

其他信息

原型 ID

ABC2D8_328_spg12

分解产物

BaTcO4 KTcO4

计算时间

2023-01-03 19:51:02.195192

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: agm004875425).

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 agm004875425
data_agm004875425
_cell_length_a     6.84336
_cell_length_b     6.52267
_cell_length_c     7.92442
_cell_angle_alpha  54.66000
_cell_angle_beta   64.41885
_cell_angle_gamma  58.35988
_cell_volume       241.42197
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.29411 0.23497 0.17680 1.00000
  Tc2 Tc 0.70589 0.76503 0.82320 1.00000
  O1 O 0.87404 0.54218 0.70975 1.00000
  O2 O 0.67180 0.55912 0.09729 1.00000
  O3 O 0.12596 0.45782 0.29025 1.00000
  O4 O 0.32821 0.44088 0.90271 1.00000
  O5 O 0.57218 0.02042 0.25023 1.00000
  O6 O 0.42782 0.97958 0.74977 1.00000
  O7 O 0.15716 0.02042 0.25023 1.00000
  O8 O 0.84284 0.97958 0.74977 1.00000
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