Ba6Ca2Os(PdO6)3

Alexandria ALEX

Alex-ID: agm010936282 · 空间群: P3m1 (#156)

Alexandria Database API

基础信息

化学式

Ba6Ca2Os(PdO6)3

Alex-ID

agm010936282

元素数

位点数

空间群

P3m1 (#156)

晶系

trigonal

体积

467.83

Å³

晶胞参数 a

5.9770

晶胞参数 b

5.9770

晶胞参数 c

15.1216

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

Ba6Ca2Os(PdO6)3

6.00 · 20.0%

2.00 · 6.7%

1.00 · 3.3%

3.00 · 10.0%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0255

eV/atom

形成能

-2.2539

eV/atom

校正后总能量

-199.2144

原始总能量

-186.5732

电子结构

间接带隙

0.0000

直接带隙

0.0247

费米能级态密度

15.9449

总磁矩

0.3960

μB

其他信息

原型 ID

AB2C3D6E18_6_spg156

分解产物

BaPdO3 Ba2OsO6 Ca6PdO8 Ba3CaPdO6

计算时间

2025-01-23 01:09:55

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: agm010936282).

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 agm010936282
data_agm010936282
_cell_length_a     5.97695
_cell_length_b     5.97695
_cell_length_c     15.12156
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       467.82881
_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 0.00000 0.00000 0.61526 1.00000
  Ba2 Ba 0.66667 0.33333 0.43313 1.00000
  Ba3 Ba 0.66667 0.33333 0.06527 1.00000
  Ba4 Ba 0.00000 0.00000 0.91321 1.00000
  Ba5 Ba 0.33333 0.66667 0.75820 1.00000
  Ba6 Ba 0.33333 0.66667 0.23133 1.00000
  Ca1 Ca 0.33333 0.66667 0.50589 1.00000
  Ca2 Ca 0.33333 0.66667 0.99613 1.00000
  Os1 Os 0.00000 0.00000 0.34484 1.00000
  Pd1 Pd 0.66667 0.33333 0.65700 1.00000
  Pd2 Pd 0.66667 0.33333 0.83690 1.00000
  Pd3 Pd 0.00000 0.00000 0.15980 1.00000
  O1 O 0.15314 0.30628 0.40871 1.00000
  O2 O 0.15314 0.84686 0.40871 1.00000
  O3 O 0.69372 0.84686 0.40871 1.00000
  O4 O 0.51129 0.02259 0.58055 1.00000
  O5 O 0.51129 0.48871 0.58055 1.00000
  O6 O 0.97741 0.48871 0.58055 1.00000
  O7 O 0.50907 0.01815 0.91125 1.00000
  O8 O 0.50907 0.49093 0.91125 1.00000
  O9 O 0.98185 0.49093 0.91125 1.00000
  O10 O 0.15828 0.31656 0.08796 1.00000
  O11 O 0.15828 0.84172 0.08796 1.00000
  O12 O 0.68344 0.84172 0.08796 1.00000
  O13 O 0.81747 0.63493 0.74703 1.00000
  O14 O 0.81747 0.18253 0.74703 1.00000
  O15 O 0.36507 0.18253 0.74703 1.00000
  O16 O 0.85649 0.71298 0.25921 1.00000
  O17 O 0.85649 0.14351 0.25921 1.00000
  O18 O 0.28702 0.14351 0.25921 1.00000

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