RbMgCu2H3(SO5)2

Alexandria ALEX

Alex-ID: agm005258528 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

RbMgCu2H3(SO5)2

Alex-ID

agm005258528

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

245.31

Å³

晶胞参数 a

5.4648

晶胞参数 b

6.4177

晶胞参数 c

7.6929

α 角

73.59

β 角

82.14

γ 角

71.65

组成

元素组成（原子分数）

组成信息

化学式

RbMgCu2H3(SO5)2

1.00 · 5.3%

2.00 · 10.5%

3.00 · 15.8%

2.00 · 10.5%

10.00 · 52.6%

能量与稳定性

凸包上方能量

0.0902

eV/atom

形成能

-1.7973

eV/atom

校正后总能量

-112.5866

原始总能量

-104.2368

电子结构

间接带隙

1.9609

直接带隙

2.0385

费米能级态密度

0.0000

总磁矩

0.0108

μB

其他信息

原型 ID

ABC2D2E3F10_36_spg1

分解产物

MgH2SO5 RbHSO4 CuO Cu

计算时间

2023-05-07 20:38:40.861512

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: agm005258528).

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 agm005258528
data_agm005258528
_cell_length_a     5.46477
_cell_length_b     6.41773
_cell_length_c     7.69291
_cell_angle_alpha  73.58918
_cell_angle_beta   82.13753
_cell_angle_gamma  71.64638
_cell_volume       245.30508
_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 0.46758 0.46300 0.52978 1.00000
  Mg1 Mg 0.21208 0.10220 0.26472 1.00000
  Cu1 Cu 0.50276 0.47501 0.98860 1.00000
  Cu2 Cu 0.68507 0.04810 0.95135 1.00000
  H1 H 0.82163 0.64943 0.77302 1.00000
  H2 H 0.13310 0.53715 0.16929 1.00000
  H3 H 0.96297 0.50954 0.96280 1.00000
  S1 S 0.17270 0.02469 0.71174 1.00000
  S2 S 0.81854 0.91009 0.33364 1.00000
  O1 O 0.29954 0.10620 0.82687 1.00000
  O2 O 0.24204 0.77536 0.75339 1.00000
  O3 O 0.60609 0.92637 0.21178 1.00000
  O4 O 0.80615 0.14374 0.33653 1.00000
  O5 O 0.79263 0.58387 0.90313 1.00000
  O6 O 0.19870 0.41038 0.11112 1.00000
  O7 O 0.88240 0.12442 0.73154 1.00000
  O8 O 0.08199 0.82173 0.24561 1.00000
  O9 O 0.24697 0.11852 0.51522 1.00000
  O10 O 0.78265 0.75743 0.50888 1.00000

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