Cr6PbO18

Alexandria ALEX

Alex-ID: agm005222073 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Cr6PbO18

Alex-ID

agm005222073

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

291.80

Å³

晶胞参数 a

6.3812

晶胞参数 b

6.3812

晶胞参数 c

8.1224

α 角

75.42

β 角

75.42

γ 角

67.80

组成

元素组成（原子分数）

组成信息

化学式

Cr6PbO18

6.00 · 24.0%

1.00 · 4.0%

18.00 · 72.0%

能量与稳定性

凸包上方能量

0.3044

eV/atom

形成能

-1.3749

eV/atom

校正后总能量

-185.0677

原始总能量

-160.3484

电子结构

间接带隙

0.0000

直接带隙

0.0077

费米能级态密度

10.4360

总磁矩

4.0000

μB

其他信息

原型 ID

AB6C18_14_spg12

分解产物

Cr5O12 Cr2O7 CrPbO4

计算时间

2023-05-10 12:24:30.644340

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: agm005222073).

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 agm005222073
data_agm005222073
_cell_length_a     6.38115
_cell_length_b     6.38115
_cell_length_c     8.12242
_cell_angle_alpha  75.41578
_cell_angle_beta   75.41578
_cell_angle_gamma  67.80337
_cell_volume       291.79531
_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
  Cr1 Cr 0.17411 0.65424 0.84976 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  Cr3 Cr 0.82589 0.34576 0.15024 1.00000
  Cr4 Cr 0.65424 0.17411 0.84976 1.00000
  Cr5 Cr 0.00000 0.50000 0.50000 1.00000
  Cr6 Cr 0.34576 0.82589 0.15024 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  O1 O 0.34007 0.65993 0.00000 1.00000
  O2 O 0.65862 0.01012 0.66942 1.00000
  O3 O 0.98988 0.34138 0.33058 1.00000
  O4 O 0.50000 0.00000 0.00000 1.00000
  O5 O 0.86996 0.28475 0.66360 1.00000
  O6 O 0.13004 0.71525 0.33640 1.00000
  O7 O 0.93556 0.93556 0.90852 1.00000
  O8 O 0.28850 0.28850 0.52073 1.00000
  O9 O 0.59708 0.59708 0.22679 1.00000
  O10 O 0.65993 0.34007 0.00000 1.00000
  O11 O 0.01012 0.65862 0.66942 1.00000
  O12 O 0.00000 0.50000 0.00000 1.00000
  O13 O 0.28475 0.86996 0.66360 1.00000
  O14 O 0.34138 0.98988 0.33058 1.00000
  O15 O 0.71525 0.13004 0.33640 1.00000
  O16 O 0.40292 0.40292 0.77321 1.00000
  O17 O 0.71150 0.71150 0.47927 1.00000
  O18 O 0.06444 0.06444 0.09148 1.00000

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