RbZnB(PO4)2

Alexandria ALEX

Alex-ID: agm005229651 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

RbZnB(PO4)2

Alex-ID

agm005229651

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

385.29

Å³

晶胞参数 a

9.2334

晶胞参数 b

9.1040

晶胞参数 c

6.4739

α 角

109.12

β 角

103.13

γ 角

120.88

组成

元素组成（原子分数）

组成信息

化学式

RbZnB(PO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.4147

eV/atom

形成能

-2.2390

eV/atom

校正后总能量

-177.0323

原始总能量

-165.7956

电子结构

间接带隙

3.7251

直接带隙

3.7755

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD2E8_36_spg2

分解产物

RbZnB(PO4)2

计算时间

2023-05-10 20:21:29.055832

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: agm005229651).

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 agm005229651
data_agm005229651
_cell_length_a     9.23340
_cell_length_b     9.10401
_cell_length_c     6.47389
_cell_angle_alpha  109.12440
_cell_angle_beta   103.13098
_cell_angle_gamma  120.87975
_cell_volume       385.28665
_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 0.46166 0.15109 0.80478 1.00000
  Rb2 Rb 0.53834 0.84891 0.19522 1.00000
  Zn1 Zn 0.21949 0.53553 0.37320 1.00000
  Zn2 Zn 0.78051 0.46447 0.62680 1.00000
  B1 B 0.22309 0.01651 0.16749 1.00000
  B2 B 0.77691 0.98349 0.83251 1.00000
  P1 P 0.97603 0.68436 0.21484 1.00000
  P2 P 0.09150 0.22834 0.34261 1.00000
  P3 P 0.90850 0.77166 0.65739 1.00000
  P4 P 0.02397 0.31564 0.78516 1.00000
  O1 O 0.15795 0.85400 0.22404 1.00000
  O2 O 0.99192 0.44720 0.72520 1.00000
  O3 O 0.03701 0.19037 0.55306 1.00000
  O4 O 0.10786 0.94728 0.90425 1.00000
  O5 O 0.84205 0.14600 0.77596 1.00000
  O6 O 0.41244 0.10407 0.18860 1.00000
  O7 O 0.22711 0.17430 0.34620 1.00000
  O8 O 0.20900 0.42882 0.02321 1.00000
  O9 O 0.79100 0.57118 0.97679 1.00000
  O10 O 0.44362 0.81428 0.56024 1.00000
  O11 O 0.96299 0.80963 0.44694 1.00000
  O12 O 0.89214 0.05272 0.09575 1.00000
  O13 O 0.58756 0.89593 0.81140 1.00000
  O14 O 0.55638 0.18572 0.43976 1.00000
  O15 O 0.77289 0.82570 0.65380 1.00000
  O16 O 0.00808 0.55280 0.27480 1.00000

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