KBa(ReO4)2

Alexandria ALEX

Alex-ID: agm004875366 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式

KBa(ReO4)2

Alex-ID

agm004875366

元素数

位点数

空间群

P-3m1 (#164)

晶系

trigonal

体积

270.76

Å³

晶胞参数 a

6.1699

晶胞参数 b

6.1699

晶胞参数 c

8.2129

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

KBa(ReO4)2

1.00 · 8.3%

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.0751

eV/atom

形成能

-2.4086

eV/atom

校正后总能量

-96.4904

原始总能量

-90.8721

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.9824

总磁矩

1.0985

μB

其他信息

原型 ID

ABC2D8_901_spg164

分解产物

KReO4 Ba7Re4O19 Ba(ReO4)2 Re

计算时间

2023-01-03 12:07:45.352510

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: agm004875366).

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 agm004875366
data_agm004875366
_cell_length_a     6.16986
_cell_length_b     6.16986
_cell_length_c     8.21294
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       270.75711
_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 0.00000 0.00000 0.50000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.66667 0.33333 0.18827 1.00000
  Re2 Re 0.33333 0.66667 0.81173 1.00000
  O1 O 0.33333 0.66667 0.02769 1.00000
  O2 O 0.34844 0.17415 0.25328 1.00000
  O3 O 0.82585 0.17429 0.25328 1.00000
  O4 O 0.66667 0.33333 0.97231 1.00000
  O5 O 0.17415 0.82571 0.74672 1.00000
  O6 O 0.65156 0.82585 0.74672 1.00000
  O7 O 0.17429 0.34844 0.74672 1.00000
  O8 O 0.82571 0.65156 0.25328 1.00000

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