Ac3Co2O9

Alexandria ALEX

Alex-ID: agm005609455 · 空间群: R-3c (#167)

Alexandria Database API

基础信息

化学式

Ac3Co2O9

Alex-ID

agm005609455

元素数

位点数

空间群

R-3c (#167)

晶系

trigonal

体积

352.61

Å³

晶胞参数 a

7.1075

晶胞参数 b

7.1075

晶胞参数 c

7.1075

α 角

83.50

β 角

83.50

γ 角

83.50

组成

元素组成（原子分数）

组成信息

化学式

Ac3Co2O9

6.00 · 21.4%

4.00 · 14.3%

18.00 · 64.3%

能量与稳定性

凸包上方能量

0.0481

eV/atom

形成能

-2.5682

eV/atom

校正后总能量

-214.3026

原始总能量

-194.1654

电子结构

间接带隙

0.0000

直接带隙

0.0315

费米能级态密度

14.3172

总磁矩

6.0731

μB

其他信息

原型 ID

A2B3C9_101_spg167

分解产物

AcO3 AcCoO3

计算时间

2023-06-14 09:03:31.669238

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: agm005609455).

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 agm005609455
data_agm005609455
_cell_length_a     7.10755
_cell_length_b     7.10755
_cell_length_c     7.10755
_cell_angle_alpha  83.49887
_cell_angle_beta   83.49885
_cell_angle_gamma  83.49886
_cell_volume       352.61251
_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
  Ac1 Ac 0.40976 0.75000 0.09024 1.00000
  Ac2 Ac 0.25000 0.90976 0.59024 1.00000
  Ac3 Ac 0.90976 0.59024 0.25000 1.00000
  Ac4 Ac 0.09024 0.40976 0.75000 1.00000
  Ac5 Ac 0.75000 0.09024 0.40976 1.00000
  Ac6 Ac 0.59024 0.25000 0.90976 1.00000
  Co1 Co 0.15605 0.15605 0.15605 1.00000
  Co2 Co 0.65605 0.65605 0.65605 1.00000
  Co3 Co 0.84395 0.84395 0.84395 1.00000
  Co4 Co 0.34395 0.34395 0.34395 1.00000
  O1 O 0.73703 0.91004 0.07578 1.00000
  O2 O 0.08996 0.92422 0.26297 1.00000
  O3 O 0.25000 0.40586 0.09414 1.00000
  O4 O 0.58996 0.76297 0.42422 1.00000
  O5 O 0.59414 0.90586 0.75000 1.00000
  O6 O 0.90586 0.75000 0.59414 1.00000
  O7 O 0.23703 0.57578 0.41004 1.00000
  O8 O 0.57578 0.41004 0.23703 1.00000
  O9 O 0.92422 0.26297 0.08996 1.00000
  O10 O 0.07578 0.73703 0.91004 1.00000
  O11 O 0.42422 0.58996 0.76297 1.00000
  O12 O 0.40586 0.09414 0.25000 1.00000
  O13 O 0.76297 0.42422 0.58996 1.00000
  O14 O 0.09414 0.25000 0.40586 1.00000
  O15 O 0.41004 0.23703 0.57578 1.00000
  O16 O 0.75000 0.59414 0.90586 1.00000
  O17 O 0.91004 0.07578 0.73703 1.00000
  O18 O 0.26297 0.08996 0.92422 1.00000

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