RbGaCu(PO3)6

Alexandria ALEX

Alex-ID: agm011078596 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

RbGaCu(PO3)6

Alex-ID

agm011078596

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

393.81

Å³

晶胞参数 a

5.0972

晶胞参数 b

8.9232

晶胞参数 c

9.3694

α 角

84.84

β 角

74.40

γ 角

73.66

组成

元素组成（原子分数）

组成信息

化学式

RbGaCu(PO3)6

1.00 · 3.7%

6.00 · 22.2%

18.00 · 66.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.4906

eV/atom

校正后总能量

-197.0440

原始总能量

-184.4028

电子结构

间接带隙

0.9567

直接带隙

1.0856

费米能级态密度

-0.0538

总磁矩

0.9270

μB

其他信息

原型 ID

ABCD6E18_2_spg1

分解产物

RbGaCu(PO3)6

计算时间

2024-08-24 23:58:17.600276

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: agm011078596).

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 agm011078596
data_agm011078596
_cell_length_a     5.09716
_cell_length_b     8.92321
_cell_length_c     9.36937
_cell_angle_alpha  84.84388
_cell_angle_beta   74.39665
_cell_angle_gamma  73.65621
_cell_volume       393.81084
_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 0.51362 0.96457 0.46865 1.00000
  Ga1 Ga 0.99986 0.00047 0.00065 1.00000
  Cu1 Cu 0.00002 0.49965 0.49900 1.00000
  P1 P 0.43059 0.46191 0.70547 1.00000
  P2 P 0.56850 0.53901 0.29328 1.00000
  P3 P 0.59078 0.77194 0.04273 1.00000
  P4 P 0.40765 0.22756 0.95760 1.00000
  P5 P 0.00278 0.77633 0.75121 1.00000
  P6 P 0.99797 0.22576 0.25008 1.00000
  O1 O 0.04843 0.92078 0.80338 1.00000
  O2 O 0.95166 0.07988 0.20012 1.00000
  O3 O 0.77236 0.71482 0.88005 1.00000
  O4 O 0.21783 0.29021 0.11766 1.00000
  O5 O 0.67488 0.61168 0.13078 1.00000
  O6 O 0.32670 0.38452 0.86545 1.00000
  O7 O 0.69443 0.89489 0.09581 1.00000
  O8 O 0.30720 0.10161 0.90830 1.00000
  O9 O 0.30981 0.40931 0.59509 1.00000
  O10 O 0.69015 0.59644 0.40117 1.00000
  O11 O 0.74618 0.43281 0.67166 1.00000
  O12 O 0.25250 0.57049 0.32716 1.00000
  O13 O 0.29103 0.64182 0.74926 1.00000
  O14 O 0.70524 0.35819 0.25619 1.00000
  O15 O 0.28109 0.81052 0.04917 1.00000
  O16 O 0.71527 0.18995 0.95594 1.00000
  O17 O 0.92903 0.78600 0.60737 1.00000
  O18 O 0.08344 0.21677 0.39046 1.00000

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