RuC4(O2F3)2

Alexandria ALEX

Alex-ID: agm005228596 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

RuC4(O2F3)2

Alex-ID

agm005228596

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

435.26

Å³

晶胞参数 a

5.3498

晶胞参数 b

8.9060

晶胞参数 c

9.2702

α 角

82.32

β 角

84.19

γ 角

87.46

组成

元素组成（原子分数）

组成信息

化学式

RuC4(O2F3)2

2.00 · 6.7%

8.00 · 26.7%

12.00 · 40.0%

能量与稳定性

凸包上方能量

0.1436

eV/atom

形成能

-1.6621

eV/atom

校正后总能量

-198.9173

原始总能量

-193.2990

电子结构

间接带隙

0.2994

直接带隙

0.3033

费米能级态密度

2.3852

总磁矩

2.0007

μB

其他信息

原型 ID

AB4C4D6_12_spg2

分解产物

CF4 CO2 Ru C

计算时间

2023-05-14 02:49:45.380781

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: agm005228596).

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 agm005228596
data_agm005228596
_cell_length_a     5.34976
_cell_length_b     8.90603
_cell_length_c     9.27024
_cell_angle_alpha  82.31537
_cell_angle_beta   84.19472
_cell_angle_gamma  87.46490
_cell_volume       435.25837
_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
  Ru1 Ru 0.32067 0.53474 0.44333 1.00000
  Ru2 Ru 0.67933 0.46526 0.55667 1.00000
  C1 C 0.45833 0.75145 0.62388 1.00000
  C2 C 0.54167 0.24855 0.37612 1.00000
  C3 C 0.22693 0.36214 0.73342 1.00000
  C4 C 0.77307 0.63786 0.26658 1.00000
  C5 C 0.06904 0.28665 0.87113 1.00000
  C6 C 0.93096 0.71335 0.12887 1.00000
  C7 C 0.42796 0.89424 0.70351 1.00000
  C8 C 0.57204 0.10576 0.29649 1.00000
  O1 O 0.29029 0.73210 0.54137 1.00000
  O2 O 0.70971 0.26790 0.45863 1.00000
  O3 O 0.10513 0.42380 0.62716 1.00000
  O4 O 0.89487 0.57620 0.37284 1.00000
  O5 O 0.53756 0.64081 0.26532 1.00000
  O6 O 0.46244 0.35919 0.73468 1.00000
  O7 O 0.35430 0.33623 0.34772 1.00000
  O8 O 0.64570 0.66377 0.65228 1.00000
  F1 F 0.29508 0.00679 0.62822 1.00000
  F2 F 0.70492 0.99321 0.37178 1.00000
  F3 F 0.65289 0.94771 0.72220 1.00000
  F4 F 0.34711 0.05229 0.27780 1.00000
  F5 F 0.94238 0.16954 0.83734 1.00000
  F6 F 0.05762 0.83046 0.16266 1.00000
  F7 F 0.89811 0.38976 0.92141 1.00000
  F8 F 0.10189 0.61024 0.07859 1.00000
  F9 F 0.30035 0.85853 0.83752 1.00000
  F10 F 0.69965 0.14147 0.16248 1.00000
  F11 F 0.21507 0.23463 0.97812 1.00000
  F12 F 0.78493 0.76537 0.02188 1.00000

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