RbZnP2O9

Alexandria ALEX

Alex-ID: agm005258379 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

RbZnP2O9

Alex-ID

agm005258379

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

389.00

Å³

晶胞参数 a

7.0716

晶胞参数 b

7.9160

晶胞参数 c

7.8444

α 角

86.70

β 角

115.22

γ 角

101.57

组成

元素组成（原子分数）

组成信息

化学式

RbZnP2O9

2.00 · 7.7%

4.00 · 15.4%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.3365

eV/atom

形成能

-1.8378

eV/atom

校正后总能量

-163.1610

原始总能量

-150.5198

电子结构

间接带隙

0.6701

直接带隙

0.6715

费米能级态密度

-0.7086

总磁矩

6.1302

μB

其他信息

原型 ID

ABC2D9_30_spg2

分解产物

RbZn(PO3)3 Zn2P2O7 RbO12 Rb2Zn3(P2O7)2

计算时间

2023-05-10 22:35:12.617222

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: agm005258379).

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 agm005258379
data_agm005258379
_cell_length_a     7.07158
_cell_length_b     7.91602
_cell_length_c     7.84437
_cell_angle_alpha  86.70024
_cell_angle_beta   115.21559
_cell_angle_gamma  101.57409
_cell_volume       389.00372
_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 0.81534 0.18248 0.29985 1.00000
  Rb2 Rb 0.18466 0.81752 0.70015 1.00000
  Zn1 Zn 0.25338 0.26277 0.05089 1.00000
  Zn2 Zn 0.74662 0.73723 0.94911 1.00000
  P1 P 0.56190 0.61445 0.25602 1.00000
  P2 P 0.43810 0.38555 0.74398 1.00000
  P3 P 0.18750 0.89903 0.21114 1.00000
  P4 P 0.81250 0.10097 0.78886 1.00000
  O1 O 0.37398 0.46553 0.23303 1.00000
  O2 O 0.62602 0.53447 0.76697 1.00000
  O3 O 0.94374 0.22378 0.96322 1.00000
  O4 O 0.05626 0.77622 0.03678 1.00000
  O5 O 0.45351 0.30842 0.93159 1.00000
  O6 O 0.54649 0.69158 0.06841 1.00000
  O7 O 0.34164 0.04636 0.17574 1.00000
  O8 O 0.65836 0.95364 0.82426 1.00000
  O9 O 0.78385 0.57439 0.37576 1.00000
  O10 O 0.21615 0.42561 0.62424 1.00000
  O11 O 0.55691 0.76797 0.38982 1.00000
  O12 O 0.44309 0.23203 0.61018 1.00000
  O13 O 0.35195 0.78269 0.38556 1.00000
  O14 O 0.64805 0.21731 0.61444 1.00000
  O15 O 0.06295 0.93657 0.31383 1.00000
  O16 O 0.93705 0.06343 0.68617 1.00000
  O17 O 0.15401 0.52063 0.34273 1.00000
  O18 O 0.84599 0.47937 0.65727 1.00000

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