Rb2ZrO3F5

Alexandria ALEX

Alex-ID: agm020036161 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Rb2ZrO3F5

Alex-ID

agm020036161

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

447.93

Å³

晶胞参数 a

6.6610

晶胞参数 b

6.6610

晶胞参数 c

10.0975

α 角

89.41

β 角

90.59

γ 角

90.70

组成

元素组成（原子分数）

组成信息

化学式

Rb2ZrO3F5

4.00 · 18.2%

2.00 · 9.1%

6.00 · 27.3%

10.00 · 45.5%

能量与稳定性

凸包上方能量

0.0300

eV/atom

形成能

-2.9060

eV/atom

校正后总能量

-128.8543

原始总能量

-124.6405

电子结构

间接带隙

0.8390

直接带隙

0.8579

费米能级态密度

-0.2147

总磁矩

2.0642

μB

其他信息

原型 ID

AB2C3D5_4_spg5

分解产物

RbO12 RbO4 Rb2ZrF6 ZrO2

计算时间

2024-12-05 23:35:04

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: agm020036161).

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 agm020036161
data_agm020036161
_cell_length_a     6.66098
_cell_length_b     6.66098
_cell_length_c     10.09747
_cell_angle_alpha  89.40698
_cell_angle_beta   90.59302
_cell_angle_gamma  90.69626
_cell_volume       447.93005
_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
  Rb1 Rb 0.25353 0.74647 0.77692 1.00000
  Rb2 Rb 0.74647 0.25353 0.22308 1.00000
  Rb3 Rb 0.25620 0.25620 0.50000 1.00000
  Rb4 Rb 0.74380 0.74380 0.50000 1.00000
  Zr1 Zr 0.75205 0.24795 0.71327 1.00000
  Zr2 Zr 0.24795 0.75205 0.28673 1.00000
  O1 O 0.69068 0.16527 0.92535 1.00000
  O2 O 0.16527 0.69068 0.07465 1.00000
  O3 O 0.83473 0.30932 0.92535 1.00000
  O4 O 0.30932 0.83473 0.07465 1.00000
  O5 O 0.06593 0.06593 0.00000 1.00000
  O6 O 0.93407 0.93407 0.00000 1.00000
  F1 F 0.96665 0.03335 0.69086 1.00000
  F2 F 0.03335 0.96665 0.30914 1.00000
  F3 F 0.53729 0.46271 0.72277 1.00000
  F4 F 0.46271 0.53729 0.27723 1.00000
  F5 F 0.72439 0.27561 0.51091 1.00000
  F6 F 0.27561 0.72439 0.48909 1.00000
  F7 F 0.53478 0.02827 0.68162 1.00000
  F8 F 0.02827 0.53478 0.31838 1.00000
  F9 F 0.97173 0.46522 0.68162 1.00000
  F10 F 0.46522 0.97173 0.31838 1.00000

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