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KReCl4O

Alexandria ALEX

Alex-ID: agm005239159 · 空间群: P-1 (#2)

基础信息

化学式
KReCl4O
Alex-ID
agm005239159
元素数
4
位点数
14
空间群
P-1 (#2)
晶系
triclinic
体积
437.42
ų
晶胞参数 a
7.9638
Å
晶胞参数 b
8.2235
Å
晶胞参数 c
8.5440
Å
α 角
111.89
°
β 角
118.62
°
γ 角
92.87
°

组成

元素组成(原子分数)
组成信息
化学式
KReCl4O
K
2.00 · 14.3%
Re
2.00 · 14.3%
Cl
8.00 · 57.1%
O
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.3078
eV/atom
形成能
-1.3643
eV/atom
校正后总能量
-66.1485
eV
原始总能量
-64.7439
eV

电子结构

间接带隙
0.2240
eV
直接带隙
0.2256
eV
费米能级态密度
4.8357
总磁矩
1.9947
μB

其他信息

原型 ID

ABCD4_999_spg2

分解产物

K2ReCl6 ReCl4O ReO3

计算时间

2023-05-07 04:51:22.540138

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: agm005239159).

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 agm005239159
data_agm005239159
_cell_length_a     7.96378
_cell_length_b     8.22350
_cell_length_c     8.54397
_cell_angle_alpha  111.89038
_cell_angle_beta   118.62118
_cell_angle_gamma  92.87416
_cell_volume       437.41835
_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 0.81443 0.22987 0.64226 1.00000
  K2 K 0.18557 0.77013 0.35774 1.00000
  Re1 Re 0.84337 0.94920 0.95555 1.00000
  Re2 Re 0.15663 0.05080 0.04445 1.00000
  Cl1 Cl 0.71705 0.19916 0.96203 1.00000
  Cl2 Cl 0.28295 0.80084 0.03797 1.00000
  Cl3 Cl 0.87288 0.01335 0.26044 1.00000
  Cl4 Cl 0.12712 0.98665 0.73956 1.00000
  Cl5 Cl 0.81076 0.64496 0.90446 1.00000
  Cl6 Cl 0.18924 0.35504 0.09554 1.00000
  Cl7 Cl 0.66288 0.82830 0.60527 1.00000
  Cl8 Cl 0.33712 0.17170 0.39473 1.00000
  O1 O 0.92085 0.47656 0.49285 1.00000
  O2 O 0.07915 0.52344 0.50715 1.00000
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