Rb2MgP4(HO2)8

Alexandria ALEX

Alex-ID: agm003239787 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Rb2MgP4(HO2)8

Alex-ID

agm003239787

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

392.15

Å³

晶胞参数 a

7.0695

晶胞参数 b

7.5277

晶胞参数 c

7.8258

α 角

82.31

β 角

71.87

γ 角

86.54

组成

元素组成（原子分数）

组成信息

化学式

Rb2MgP4(HO2)8

2.00 · 6.5%

1.00 · 3.2%

4.00 · 12.9%

8.00 · 25.8%

16.00 · 51.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.2611

eV/atom

校正后总能量

-200.5139

原始总能量

-189.2772

电子结构

间接带隙

5.2829

直接带隙

5.3272

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D8E16_2_spg2

分解产物

Rb2MgP4(HO2)8

计算时间

2021-12-16 11:08:14.523115

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: agm003239787).

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 agm003239787
data_agm003239787
_cell_length_a     7.06951
_cell_length_b     7.52770
_cell_length_c     7.82583
_cell_angle_alpha  82.31119
_cell_angle_beta   71.86808
_cell_angle_gamma  86.54299
_cell_volume       392.15251
_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 0.39106 0.27555 0.21172 1.00000
  Rb2 Rb 0.60894 0.72445 0.78828 1.00000
  Mg1 Mg 0.00000 0.50000 0.00000 1.00000
  P1 P 0.15951 0.74028 0.25393 1.00000
  P2 P 0.74761 0.80661 0.25193 1.00000
  P3 P 0.25239 0.19339 0.74807 1.00000
  P4 P 0.84049 0.25972 0.74607 1.00000
  H1 H 0.24256 0.96084 0.02723 1.00000
  H2 H 0.87368 0.18254 0.21084 1.00000
  H3 H 0.87181 0.31317 0.35533 1.00000
  H4 H 0.43303 0.73751 0.41166 1.00000
  H5 H 0.56697 0.26249 0.58834 1.00000
  H6 H 0.12819 0.68683 0.64467 1.00000
  H7 H 0.12632 0.81746 0.78916 1.00000
  H8 H 0.75744 0.03916 0.97277 1.00000
  O1 O 0.18605 0.61111 0.11532 1.00000
  O2 O 0.76426 0.66674 0.12617 1.00000
  O3 O 0.75663 0.00072 0.16296 1.00000
  O4 O 0.25205 0.92731 0.15886 1.00000
  O5 O 0.92831 0.29598 0.22554 1.00000
  O6 O 0.92323 0.77760 0.34817 1.00000
  O7 O 0.23946 0.67857 0.41111 1.00000
  O8 O 0.56437 0.77861 0.42794 1.00000
  O9 O 0.43563 0.22139 0.57206 1.00000
  O10 O 0.76054 0.32143 0.58889 1.00000
  O11 O 0.07677 0.22240 0.65183 1.00000
  O12 O 0.07169 0.70402 0.77446 1.00000
  O13 O 0.74795 0.07269 0.84114 1.00000
  O14 O 0.24337 0.99928 0.83704 1.00000
  O15 O 0.23574 0.33326 0.87383 1.00000
  O16 O 0.81395 0.38889 0.88468 1.00000

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