Cr4OF11

Alexandria ALEX

Alex-ID: agm005252269 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

Cr4OF11

Alex-ID

agm005252269

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

397.43

Å³

晶胞参数 a

5.0512

晶胞参数 b

5.3474

晶胞参数 c

16.9039

α 角

91.49

β 角

98.61

γ 角

61.82

组成

元素组成（原子分数）

组成信息

化学式

Cr4OF11

8.00 · 25.0%

2.00 · 6.3%

22.00 · 68.8%

能量与稳定性

凸包上方能量

0.0395

eV/atom

形成能

-2.8840

eV/atom

校正后总能量

-210.4427

原始总能量

-192.9341

电子结构

间接带隙

0.9634

直接带隙

0.9635

费米能级态密度

-0.1430

总磁矩

22.0000

μB

其他信息

原型 ID

AB4C11_43_spg5

分解产物

CrO2 CrF3 CrOF3

计算时间

2024-10-09 09:37:33

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: agm005252269).

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 agm005252269
data_agm005252269
_cell_length_a     5.05117
_cell_length_b     5.34744
_cell_length_c     16.90392
_cell_angle_alpha  91.49192
_cell_angle_beta   98.60513
_cell_angle_gamma  61.82492
_cell_volume       397.43476
_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 0.72948 0.62292 0.12758 1.00000
  Cr2 Cr 0.75373 0.12524 0.62527 1.00000
  Cr3 Cr 0.50752 0.74557 0.75157 1.00000
  Cr4 Cr 0.50053 0.26855 0.24552 1.00000
  Cr5 Cr 0.24862 0.88432 0.37286 1.00000
  Cr6 Cr 0.27109 0.36118 0.87888 1.00000
  Cr7 Cr 0.00088 0.50463 0.49921 1.00000
  Cr8 Cr 0.97234 0.00664 0.99678 1.00000
  O1 O 0.67892 0.47620 0.21729 1.00000
  O2 O 0.68543 0.15325 0.90706 1.00000
  F1 F 0.80012 0.78287 0.03274 1.00000
  F2 F 0.73344 0.94474 0.18482 1.00000
  F3 F 0.75404 0.81496 0.56223 1.00000
  F4 F 0.73633 0.31477 0.06218 1.00000
  F5 F 0.69114 0.96669 0.71885 1.00000
  F6 F 0.68603 0.66316 0.40563 1.00000
  F7 F 0.82485 0.58347 0.84428 1.00000
  F8 F 0.81042 0.10017 0.33994 1.00000
  F9 F 0.81605 0.28412 0.53168 1.00000
  F10 F 0.29765 0.84678 0.09164 1.00000
  F11 F 0.75253 0.43599 0.68819 1.00000
  F12 F 0.25013 0.57223 0.30975 1.00000
  F13 F 0.19156 0.90544 0.65802 1.00000
  F14 F 0.17283 0.41505 0.15468 1.00000
  F15 F 0.18603 0.72433 0.46635 1.00000
  F16 F 0.31813 0.52976 0.78450 1.00000
  F17 F 0.31584 0.34569 0.59280 1.00000
  F18 F 0.31107 0.04650 0.28018 1.00000
  F19 F 0.24122 0.68486 0.93962 1.00000
  F20 F 0.24754 0.19382 0.43630 1.00000
  F21 F 0.25971 0.05779 0.81455 1.00000
  F22 F 0.18080 0.21454 0.96971 1.00000

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