Co9Ru3O16

Alexandria ALEX

Alex-ID: agm006228345 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Co9Ru3O16

Alex-ID

agm006228345

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

625.01

Å³

晶胞参数 a

6.0497

晶胞参数 b

10.4912

晶胞参数 c

10.4133

α 角

99.40

β 角

106.31

γ 角

90.08

组成

元素组成（原子分数）

组成信息

化学式

Co9Ru3O16

18.00 · 32.1%

6.00 · 10.7%

32.00 · 57.1%

能量与稳定性

凸包上方能量

0.0455

eV/atom

形成能

-1.3240

eV/atom

校正后总能量

-416.6875

原始总能量

-360.4822

电子结构

间接带隙

0.0000

直接带隙

0.0033

费米能级态密度

24.4157

总磁矩

66.6303

μB

其他信息

原型 ID

A3B9C16_3_spg2

分解产物

Co3O4 RuO2 CoO

计算时间

2024-10-29 14:23:16

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: agm006228345).

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 agm006228345
data_agm006228345
_cell_length_a     6.04966
_cell_length_b     10.49124
_cell_length_c     10.41330
_cell_angle_alpha  99.40311
_cell_angle_beta   106.31231
_cell_angle_gamma  90.08132
_cell_volume       625.00670
_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
  Co1 Co 0.90513 0.96189 0.80013 1.00000
  Co2 Co 0.40601 0.46529 0.80743 1.00000
  Co3 Co 0.75366 0.25278 0.00056 1.00000
  Co4 Co 0.00000 0.50000 0.00000 1.00000
  Co5 Co 0.14677 0.72268 0.30089 1.00000
  Co6 Co 0.24854 0.25258 0.00031 1.00000
  Co7 Co 0.24634 0.74722 0.99944 1.00000
  Co8 Co 0.50000 0.00000 0.50000 1.00000
  Co9 Co 0.74820 0.75268 0.49830 1.00000
  Co10 Co 0.64409 0.21735 0.30740 1.00000
  Co11 Co 0.59399 0.53471 0.19257 1.00000
  Co12 Co 0.75146 0.74742 0.99969 1.00000
  Co13 Co 0.00000 0.00000 0.50000 1.00000
  Co14 Co 0.25180 0.24732 0.50170 1.00000
  Co15 Co 0.09487 0.03811 0.19987 1.00000
  Co16 Co 0.50000 0.50000 0.50000 1.00000
  Co17 Co 0.85323 0.27732 0.69911 1.00000
  Co18 Co 0.35591 0.78265 0.69260 1.00000
  Ru1 Ru 0.38027 0.12446 0.75222 1.00000
  Ru2 Ru 0.87933 0.62221 0.75023 1.00000
  Ru3 Ru 0.61973 0.87554 0.24778 1.00000
  Ru4 Ru 0.50000 0.00000 0.00000 1.00000
  Ru5 Ru 0.12067 0.37779 0.24977 1.00000
  Ru6 Ru 0.00000 0.50000 0.50000 1.00000
  O1 O 0.20761 0.06121 0.87674 1.00000
  O2 O 0.43955 0.29771 0.87256 1.00000
  O3 O 0.67240 0.05993 0.87446 1.00000
  O4 O 0.82975 0.43391 0.13128 1.00000
  O5 O 0.70248 0.56688 0.86846 1.00000
  O6 O 0.94913 0.31573 0.89465 1.00000
  O7 O 0.17693 0.55608 0.37487 1.00000
  O8 O 0.93510 0.79594 0.86698 1.00000
  O9 O 0.05087 0.68427 0.10535 1.00000
  O10 O 0.29752 0.43312 0.13154 1.00000
  O11 O 0.17025 0.56609 0.86872 1.00000
  O12 O 0.45103 0.81746 0.36888 1.00000
  O13 O 0.32760 0.94007 0.12554 1.00000
  O14 O 0.70602 0.56437 0.39206 1.00000
  O15 O 0.56045 0.70229 0.12744 1.00000
  O16 O 0.44580 0.82026 0.89221 1.00000
  O17 O 0.81427 0.93774 0.60328 1.00000
  O18 O 0.68452 0.04883 0.36872 1.00000
  O19 O 0.55420 0.17974 0.10779 1.00000
  O20 O 0.79239 0.93879 0.12326 1.00000
  O21 O 0.91100 0.82267 0.36689 1.00000
  O22 O 0.08900 0.17733 0.63311 1.00000
  O23 O 0.94266 0.32255 0.37576 1.00000
  O24 O 0.06490 0.20406 0.13302 1.00000
  O25 O 0.31548 0.95117 0.63128 1.00000
  O26 O 0.18573 0.06226 0.39672 1.00000
  O27 O 0.29398 0.43563 0.60794 1.00000
  O28 O 0.54897 0.18254 0.63112 1.00000
  O29 O 0.41018 0.32044 0.37245 1.00000
  O30 O 0.58982 0.67956 0.62755 1.00000
  O31 O 0.82307 0.44392 0.62513 1.00000
  O32 O 0.05734 0.67745 0.62424 1.00000

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