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KNa(OsO4)2

Alexandria ALEX

Alex-ID: agm004875104 · 空间群: I-4m2 (#119)

Alexandria Database API

基础信息

化学式
KNa(OsO4)2
Alex-ID
agm004875104
元素数
4
位点数
12
空间群
I-4m2 (#119)
晶系
tetragonal
体积
223.67
ų
晶胞参数 a
6.6373
Å
晶胞参数 b
6.6373
Å
晶胞参数 c
6.6373
Å
α 角
106.92
°
β 角
106.92
°
γ 角
114.70
°

组成

元素组成（原子分数）
组成信息
化学式
KNa(OsO4)2
K
1.00 · 8.3%
Na
1.00 · 8.3%
Os
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0330
eV/atom
形成能
-1.6873
eV/atom
校正后总能量
-84.7942
eV
原始总能量
-79.1758
eV

电子结构

间接带隙
0.0291
eV
直接带隙
0.0432
eV
费米能级态密度
9.2451
总磁矩
2.0406
μB

其他信息

原型 ID

ABC2D8_243_spg82

分解产物

Na4Os2O9 KOsO4 Na2Os2O7 K(OsO4)2

计算时间

2023-01-06 03:57:00.434840

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: agm004875104).

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 agm004875104
data_agm004875104
_cell_length_a     6.63729
_cell_length_b     6.63729
_cell_length_c     6.63729
_cell_angle_alpha  106.92160
_cell_angle_beta   106.92160
_cell_angle_gamma  114.70045
_cell_volume       223.66799
_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 0.25000 0.75000 0.50000 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.75000 0.25000 0.50000 1.00000
  Os2 Os 0.50000 0.50000 0.00000 1.00000
  O1 O 0.42505 0.10860 0.31644 1.00000
  O2 O 0.35085 0.52809 0.17724 1.00000
  O3 O 0.35085 0.17361 0.82276 1.00000
  O4 O 0.79216 0.10860 0.68356 1.00000
  O5 O 0.82639 0.64915 0.17724 1.00000
  O6 O 0.89140 0.20784 0.31644 1.00000
  O7 O 0.89140 0.57495 0.68356 1.00000
  O8 O 0.47191 0.64915 0.82276 1.00000
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