RbZnPO4

Alexandria ALEX

Alex-ID: agm019774548 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

RbZnPO4

Alex-ID

agm019774548

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

249.50

Å³

晶胞参数 a

5.4327

晶胞参数 b

5.7007

晶胞参数 c

8.2249

α 角

85.62

β 角

88.89

γ 角

79.22

组成

元素组成（原子分数）

组成信息

化学式

RbZnPO4

2.00 · 14.3%

8.00 · 57.1%

能量与稳定性

凸包上方能量

0.0535

eV/atom

形成能

-2.4607

eV/atom

校正后总能量

-89.4263

原始总能量

-83.8080

电子结构

间接带隙

3.6021

直接带隙

3.6771

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD4_1048_spg2

分解产物

RbZnPO4

计算时间

2024-09-22 23:44:36.585844

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: agm019774548).

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 agm019774548
data_agm019774548
_cell_length_a     5.43272
_cell_length_b     5.70073
_cell_length_c     8.22489
_cell_angle_alpha  85.62349
_cell_angle_beta   88.89108
_cell_angle_gamma  79.21645
_cell_volume       249.49715
_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 0.16938 0.71671 0.15448 1.00000
  Rb2 Rb 0.83062 0.28329 0.84552 1.00000
  Zn1 Zn 0.69764 0.78844 0.46944 1.00000
  Zn2 Zn 0.30236 0.21156 0.53056 1.00000
  P1 P 0.21030 0.70530 0.66728 1.00000
  P2 P 0.78970 0.29470 0.33272 1.00000
  O1 O 0.64994 0.56209 0.30881 1.00000
  O2 O 0.42247 0.86458 0.63309 1.00000
  O3 O 0.35006 0.43791 0.69119 1.00000
  O4 O 0.57753 0.13542 0.36691 1.00000
  O5 O 0.05958 0.78213 0.81776 1.00000
  O6 O 0.94042 0.21787 0.18224 1.00000
  O7 O 0.05371 0.73631 0.50791 1.00000
  O8 O 0.94629 0.26369 0.49209 1.00000

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