Rb2Y2Cr(WO4)6

Alexandria ALEX

Alex-ID: agm010798482 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Rb2Y2Cr(WO4)6

Alex-ID

agm010798482

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

637.39

Å³

晶胞参数 a

8.3130

晶胞参数 b

8.4753

晶胞参数 c

9.3565

α 角

102.71

β 角

95.15

γ 角

94.31

组成

元素组成（原子分数）

组成信息

化学式

Rb2Y2Cr(WO4)6

2.00 · 5.7%

1.00 · 2.9%

6.00 · 17.1%

24.00 · 68.6%

能量与稳定性

凸包上方能量

0.0800

eV/atom

形成能

-2.4149

eV/atom

校正后总能量

-305.7220

原始总能量

-260.7480

电子结构

间接带隙

1.0859

直接带隙

1.0947

费米能级态密度

-0.0382

总磁矩

1.8651

μB

其他信息

原型 ID

AB2C2D6E24_2_spg2

分解产物

Cr2WO6 RbYCr2O8 RbY(WO4)2 WO3

计算时间

2024-07-04 13:57:44.565028

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: agm010798482).

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 agm010798482
data_agm010798482
_cell_length_a     8.31298
_cell_length_b     8.47530
_cell_length_c     9.35645
_cell_angle_alpha  102.71326
_cell_angle_beta   95.14901
_cell_angle_gamma  94.30580
_cell_volume       637.39434
_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 0.69320 0.64467 0.69741 1.00000
  Rb2 Rb 0.30680 0.35533 0.30259 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  W1 W 0.66289 0.14899 0.76457 1.00000
  W2 W 0.20162 0.70638 0.72139 1.00000
  W3 W 0.68459 0.69789 0.20044 1.00000
  W4 W 0.33711 0.85101 0.23543 1.00000
  W5 W 0.79838 0.29362 0.27861 1.00000
  W6 W 0.31541 0.30211 0.79956 1.00000
  O1 O 0.77221 0.05111 0.61605 1.00000
  O2 O 0.04861 0.58816 0.79678 1.00000
  O3 O 0.53367 0.81782 0.09767 1.00000
  O4 O 0.22779 0.94889 0.38395 1.00000
  O5 O 0.95139 0.41184 0.20322 1.00000
  O6 O 0.46633 0.18218 0.90233 1.00000
  O7 O 0.66646 0.97867 0.86837 1.00000
  O8 O 0.07051 0.84688 0.65872 1.00000
  O9 O 0.80776 0.67390 0.04539 1.00000
  O10 O 0.33354 0.02133 0.13163 1.00000
  O11 O 0.92949 0.15312 0.34128 1.00000
  O12 O 0.19224 0.32610 0.95461 1.00000
  O13 O 0.49905 0.23298 0.66009 1.00000
  O14 O 0.26829 0.60530 0.55284 1.00000
  O15 O 0.63153 0.48671 0.19887 1.00000
  O16 O 0.50095 0.76702 0.33991 1.00000
  O17 O 0.73171 0.39470 0.44716 1.00000
  O18 O 0.36847 0.51329 0.80113 1.00000
  O19 O 0.79936 0.31933 0.86542 1.00000
  O20 O 0.35879 0.85347 0.84876 1.00000
  O21 O 0.83916 0.78809 0.35089 1.00000
  O22 O 0.20064 0.68067 0.13458 1.00000
  O23 O 0.64121 0.14653 0.15124 1.00000
  O24 O 0.16084 0.21191 0.64911 1.00000

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