Rb2HfMg(MoO4)4

Alexandria ALEX

Alex-ID: agm010259643 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Rb2HfMg(MoO4)4

Alex-ID

agm010259643

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

467.51

Å³

晶胞参数 a

9.7580

晶胞参数 b

9.7580

晶胞参数 c

10.1876

α 角

58.79

β 角

58.79

γ 角

35.04

组成

元素组成（原子分数）

组成信息

化学式

Rb2HfMg(MoO4)4

2.00 · 8.3%

1.00 · 4.2%

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.5050

eV/atom

校正后总能量

-196.2582

原始总能量

-170.8975

电子结构

间接带隙

3.2590

直接带隙

3.2715

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D4E16_6_spg12

分解产物

Rb2HfMg(MoO4)4

计算时间

2024-08-24 23:57:13.870000

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: agm010259643).

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 agm010259643
data_agm010259643
_cell_length_a     9.75800
_cell_length_b     9.75800
_cell_length_c     10.18760
_cell_angle_alpha  58.78854
_cell_angle_beta   58.78854
_cell_angle_gamma  35.03701
_cell_volume       467.51159
_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 0.24293 0.24293 0.77125 1.00000
  Rb2 Rb 0.75707 0.75707 0.22875 1.00000
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.11717 0.11717 0.55256 1.00000
  Mo2 Mo 0.61413 0.61413 0.05050 1.00000
  Mo3 Mo 0.88283 0.88283 0.44744 1.00000
  Mo4 Mo 0.38587 0.38587 0.94950 1.00000
  O1 O 0.22879 0.22879 0.44207 1.00000
  O2 O 0.72664 0.72664 0.93743 1.00000
  O3 O 0.77121 0.77121 0.55793 1.00000
  O4 O 0.27336 0.27336 0.06257 1.00000
  O5 O 0.82413 0.33507 0.50353 1.00000
  O6 O 0.32734 0.83025 0.00323 1.00000
  O7 O 0.33507 0.82413 0.50353 1.00000
  O8 O 0.83025 0.32734 0.00323 1.00000
  O9 O 0.08201 0.08201 0.75256 1.00000
  O10 O 0.57814 0.57814 0.26003 1.00000
  O11 O 0.17587 0.66493 0.49647 1.00000
  O12 O 0.67266 0.16975 0.99677 1.00000
  O13 O 0.66493 0.17587 0.49647 1.00000
  O14 O 0.16975 0.67266 0.99677 1.00000
  O15 O 0.91799 0.91799 0.24744 1.00000
  O16 O 0.42186 0.42186 0.73997 1.00000

获取直接链接