Ba6MgNb2Ir(ClO6)2

Alexandria ALEX

Alex-ID: agm005269337 · 空间群: P3m1 (#156)

Alexandria Database API

基础信息

化学式

Ba6MgNb2Ir(ClO6)2

Alex-ID

agm005269337

元素数

位点数

空间群

P3m1 (#156)

晶系

trigonal

体积

489.90

Å³

晶胞参数 a

5.9725

晶胞参数 b

5.9725

晶胞参数 c

15.8586

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

Ba6MgNb2Ir(ClO6)2

6.00 · 25.0%

1.00 · 4.2%

2.00 · 8.3%

1.00 · 4.2%

2.00 · 8.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.2675

eV/atom

形成能

-2.7299

eV/atom

校正后总能量

-169.6560

原始总能量

-161.2285

电子结构

间接带隙

0.0000

直接带隙

0.0439

费米能级态密度

5.7703

总磁矩

0.8891

μB

其他信息

原型 ID

ABC2D2E6F12_6_spg156

分解产物

Ba4Cl6O Ba6Mg(IrO6)2 Ba5Nb3ClO12 Ba2Cl2O Ba3MgNb2O9 Ir

计算时间

2023-05-09 20:57:59.863177

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: agm005269337).

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 agm005269337
data_agm005269337
_cell_length_a     5.97252
_cell_length_b     5.97252
_cell_length_c     15.85861
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       489.90413
_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
  Ba1 Ba 0.66667 0.33333 0.36847 1.00000
  Ba2 Ba 0.66667 0.33333 0.78323 1.00000
  Ba3 Ba 0.00000 0.00000 0.63421 1.00000
  Ba4 Ba 0.00000 0.00000 0.87253 1.00000
  Ba5 Ba 0.66667 0.33333 0.04582 1.00000
  Ba6 Ba 0.00000 0.00000 0.24423 1.00000
  Mg1 Mg 0.00000 0.00000 0.05947 1.00000
  Nb1 Nb 0.33333 0.66667 0.81682 1.00000
  Nb2 Nb 0.33333 0.66667 0.19364 1.00000
  Ir1 Ir 0.33333 0.66667 0.00053 1.00000
  Cl1 Cl 0.00000 0.00000 0.43279 1.00000
  Cl2 Cl 0.66667 0.33333 0.57906 1.00000
  O1 O 0.48458 0.96917 0.91111 1.00000
  O2 O 0.65613 0.82807 0.75275 1.00000
  O3 O 0.49324 0.98648 0.25353 1.00000
  O4 O 0.17193 0.34387 0.75275 1.00000
  O5 O 0.17193 0.82807 0.75275 1.00000
  O6 O 0.18046 0.36093 0.09467 1.00000
  O7 O 0.49324 0.50676 0.25353 1.00000
  O8 O 0.63907 0.81954 0.09467 1.00000
  O9 O 0.18046 0.81954 0.09467 1.00000
  O10 O 0.03083 0.51542 0.91111 1.00000
  O11 O 0.01352 0.50676 0.25353 1.00000
  O12 O 0.48458 0.51542 0.91111 1.00000

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