Rb4La2C3O9F4

Alexandria ALEX

Alex-ID: agm010232245 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

Rb4La2C3O9F4

Alex-ID

agm010232245

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

377.84

Å³

晶胞参数 a

7.2988

晶胞参数 b

7.2988

晶胞参数 c

7.3627

α 角

80.13

β 角

80.13

γ 角

81.48

组成

元素组成（原子分数）

组成信息

化学式

Rb4La2C3O9F4

4.00 · 18.2%

2.00 · 9.1%

3.00 · 13.6%

9.00 · 40.9%

4.00 · 18.2%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.8584

eV/atom

校正后总能量

-154.5885

原始总能量

-148.2678

电子结构

间接带隙

4.6460

直接带隙

4.6522

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C4D4E9_0_spg5

分解产物

Rb4La2C3O9F4

计算时间

2024-11-09 14:35:38.566737

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: agm010232245).

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 agm010232245
data_agm010232245
_cell_length_a     7.29876
_cell_length_b     7.29876
_cell_length_c     7.36274
_cell_angle_alpha  80.13203
_cell_angle_beta   80.13203
_cell_angle_gamma  81.47732
_cell_volume       377.84337
_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 0.87721 0.49229 0.61220 1.00000
  Rb2 Rb 0.14574 0.85426 0.00000 1.00000
  Rb3 Rb 0.50771 0.12279 0.38780 1.00000
  Rb4 Rb 0.00113 0.99887 0.50000 1.00000
  La1 La 0.35173 0.36063 0.85860 1.00000
  La2 La 0.63937 0.64827 0.14140 1.00000
  C1 C 0.65581 0.02262 0.87511 1.00000
  C2 C 0.35679 0.64321 0.50000 1.00000
  C3 C 0.97738 0.34419 0.12489 1.00000
  O1 O 0.11089 0.20744 0.12227 1.00000
  O2 O 0.65903 0.17013 0.74712 1.00000
  O3 O 0.22359 0.64476 0.64239 1.00000
  O4 O 0.35524 0.77641 0.35761 1.00000
  O5 O 0.79256 0.88911 0.87773 1.00000
  O6 O 0.82987 0.34097 0.25288 1.00000
  O7 O 0.50739 0.01101 0.00362 1.00000
  O8 O 0.49319 0.50681 0.50000 1.00000
  O9 O 0.98899 0.49261 0.99638 1.00000
  F1 F 0.20984 0.19049 0.69142 1.00000
  F2 F 0.80951 0.79016 0.30858 1.00000
  F3 F 0.56075 0.60351 0.84908 1.00000
  F4 F 0.39649 0.43925 0.15092 1.00000

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