Rb2Pr2Mg(WO4)4

Alexandria ALEX

Alex-ID: agm005223147 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

Rb2Pr2Mg(WO4)4

Alex-ID

agm005223147

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

370.52

Å³

晶胞参数 a

7.9464

晶胞参数 b

7.9464

晶胞参数 c

7.6637

α 角

62.95

β 角

62.95

γ 角

90.03

组成

元素组成（原子分数）

组成信息

化学式

Rb2Pr2Mg(WO4)4

2.00 · 8.0%

1.00 · 4.0%

4.00 · 16.0%

16.00 · 64.0%

能量与稳定性

凸包上方能量

0.1009

eV/atom

形成能

-2.5477

eV/atom

校正后总能量

-207.9333

原始总能量

-179.2926

电子结构

间接带隙

2.1117

直接带隙

2.1117

费米能级态密度

0.0000

总磁矩

2.0000

μB

其他信息

原型 ID

AB2C2D4E16_14_spg1

分解产物

RbPr(WO4)2 Pr3WO7 Rb2WO4 MgO W

计算时间

2023-05-10 10:24:00.760568

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: agm005223147).

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 agm005223147
data_agm005223147
_cell_length_a     7.94644
_cell_length_b     7.94644
_cell_length_c     7.66369
_cell_angle_alpha  62.95244
_cell_angle_beta   62.95244
_cell_angle_gamma  90.03018
_cell_volume       370.52244
_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 0.12215 0.87785 0.00000 1.00000
  Rb2 Rb 0.80303 0.19697 0.50000 1.00000
  Pr1 Pr 0.78061 0.21939 0.00000 1.00000
  Pr2 Pr 0.24015 0.75985 0.50000 1.00000
  Mg1 Mg 0.38079 0.61921 0.00000 1.00000
  W1 W 0.72137 0.67854 0.04341 1.00000
  W2 W 0.30942 0.29843 0.45737 1.00000
  W3 W 0.32146 0.27863 0.95659 1.00000
  W4 W 0.70157 0.69058 0.54263 1.00000
  O1 O 0.65308 0.75456 0.79074 1.00000
  O2 O 0.38383 0.25796 0.67461 1.00000
  O3 O 0.24544 0.34692 0.20926 1.00000
  O4 O 0.74204 0.61617 0.32539 1.00000
  O5 O 0.38230 0.04877 0.11281 1.00000
  O6 O 0.65050 0.92294 0.38265 1.00000
  O7 O 0.95123 0.61770 0.88719 1.00000
  O8 O 0.07706 0.34950 0.61735 1.00000
  O9 O 0.59121 0.36882 0.21783 1.00000
  O10 O 0.40637 0.62138 0.25217 1.00000
  O11 O 0.63118 0.40879 0.78217 1.00000
  O12 O 0.37862 0.59363 0.74783 1.00000
  O13 O 0.77847 0.94345 0.95321 1.00000
  O14 O 0.24597 0.03772 0.55187 1.00000
  O15 O 0.05655 0.22153 0.04679 1.00000
  O16 O 0.96228 0.75403 0.44813 1.00000

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