CsNbCo(OF2)2

Alexandria ALEX

Alex-ID: agm010869987 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

CsNbCo(OF2)2

Alex-ID

agm010869987

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

309.46

Å³

晶胞参数 a

7.6000

晶胞参数 b

7.6000

晶胞参数 c

7.5279

α 角

60.83

β 角

60.83

γ 角

92.07

组成

元素组成（原子分数）

组成信息

化学式

CsNbCo(OF2)2

2.00 · 11.1%

4.00 · 22.2%

8.00 · 44.4%

能量与稳定性

凸包上方能量

0.0172

eV/atom

形成能

-2.9247

eV/atom

校正后总能量

-119.9421

原始总能量

-113.3849

电子结构

间接带隙

2.2911

直接带隙

2.3055

费米能级态密度

0.0000

总磁矩

6.0022

μB

其他信息

原型 ID

ABCD2E4_3_spg5

分解产物

Cs2Nb2(OF2)3 CoO CoF2

计算时间

2024-04-09 18:04:01.458067

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: agm010869987).

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 agm010869987
data_agm010869987
_cell_length_a     7.60001
_cell_length_b     7.60001
_cell_length_c     7.52788
_cell_angle_alpha  60.83352
_cell_angle_beta   60.83352
_cell_angle_gamma  92.06938
_cell_volume       309.45806
_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
  Cs1 Cs 0.60777 0.39223 0.00000 1.00000
  Cs2 Cs 0.35048 0.64952 0.50000 1.00000
  Nb1 Nb 0.48539 0.00003 0.74002 1.00000
  Nb2 Nb 0.99997 0.51461 0.25998 1.00000
  Co1 Co 0.00018 0.00002 0.75170 1.00000
  Co2 Co 0.99998 0.99982 0.24830 1.00000
  O1 O 0.93392 0.68675 0.36600 1.00000
  O2 O 0.31325 0.06608 0.63400 1.00000
  O3 O 0.71594 0.28406 0.50000 1.00000
  O4 O 0.31054 0.68946 0.00000 1.00000
  F1 F 0.93135 0.65943 0.00390 1.00000
  F2 F 0.92848 0.07152 0.00000 1.00000
  F3 F 0.66427 0.91472 0.50933 1.00000
  F4 F 0.34057 0.06865 0.99610 1.00000
  F5 F 0.08660 0.32063 0.11138 1.00000
  F6 F 0.67937 0.91340 0.88862 1.00000
  F7 F 0.06665 0.93335 0.50000 1.00000
  F8 F 0.08528 0.33573 0.49067 1.00000

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