RbGaBP2HO9

Alexandria ALEX

Alex-ID: agm006347353 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

RbGaBP2HO9

Alex-ID

agm006347353

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

359.63

Å³

晶胞参数 a

5.2196

晶胞参数 b

8.4380

晶胞参数 c

8.2996

α 角

85.27

β 角

86.35

γ 角

81.31

组成

元素组成（原子分数）

组成信息

化学式

RbGaBP2HO9

2.00 · 6.7%

4.00 · 13.3%

2.00 · 6.7%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0162

eV/atom

形成能

-2.5492

eV/atom

校正后总能量

-215.1927

原始总能量

-202.5515

电子结构

间接带隙

4.6741

直接带隙

4.6904

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCDE2F9_0_spg2

分解产物

RbGaBP2HO9

计算时间

2025-03-29 08:20:07

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: agm006347353).

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 agm006347353
data_agm006347353
_cell_length_a     5.21962
_cell_length_b     8.43800
_cell_length_c     8.29960
_cell_angle_alpha  85.26707
_cell_angle_beta   86.35465
_cell_angle_gamma  81.31199
_cell_volume       359.62888
_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 0.72292 0.61589 0.83568 1.00000
  Rb2 Rb 0.27708 0.38411 0.16432 1.00000
  Ga1 Ga 0.73008 0.69750 0.31263 1.00000
  Ga2 Ga 0.26992 0.30250 0.68737 1.00000
  B1 B 0.87567 0.05819 0.23039 1.00000
  B2 B 0.12433 0.94181 0.76961 1.00000
  P1 P 0.80023 0.18961 0.90674 1.00000
  P2 P 0.78031 0.31576 0.43565 1.00000
  P3 P 0.21969 0.68424 0.56435 1.00000
  P4 P 0.19977 0.81039 0.09326 1.00000
  H1 H 0.53277 0.99202 0.33763 1.00000
  H2 H 0.46723 0.00798 0.66237 1.00000
  O1 O 0.97068 0.71364 0.11041 1.00000
  O2 O 0.94754 0.34045 0.57215 1.00000
  O3 O 0.93212 0.17203 0.34224 1.00000
  O4 O 0.70976 0.94325 0.30979 1.00000
  O5 O 0.86982 0.02956 0.81921 1.00000
  O6 O 0.74560 0.46280 0.30909 1.00000
  O7 O 0.73606 0.14713 0.09096 1.00000
  O8 O 0.48928 0.72683 0.50448 1.00000
  O9 O 0.54925 0.28471 0.84514 1.00000
  O10 O 0.45075 0.71529 0.15486 1.00000
  O11 O 0.51072 0.27317 0.49552 1.00000
  O12 O 0.26394 0.85287 0.90904 1.00000
  O13 O 0.25440 0.53720 0.69091 1.00000
  O14 O 0.13018 0.97044 0.18079 1.00000
  O15 O 0.29024 0.05675 0.69021 1.00000
  O16 O 0.06788 0.82797 0.65776 1.00000
  O17 O 0.05246 0.65955 0.42785 1.00000
  O18 O 0.02932 0.28636 0.88959 1.00000

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