RbInBP2HO9

Alexandria ALEX

Alex-ID: agm003239554 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

RbInBP2HO9

Alex-ID

agm003239554

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

389.31

Å³

晶胞参数 a

5.4109

晶胞参数 b

8.5863

晶胞参数 c

8.5212

α 角

87.46

β 角

80.22

γ 角

86.87

组成

元素组成（原子分数）

组成信息

化学式

RbInBP2HO9

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

0.0000

eV/atom

形成能

-2.5337

eV/atom

校正后总能量

-214.2075

原始总能量

-201.5663

电子结构

间接带隙

4.0576

直接带隙

4.0972

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

RbInBP2HO9

计算时间

2021-12-15 03:45:21.831799

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: agm003239554).

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 agm003239554
data_agm003239554
_cell_length_a     5.41092
_cell_length_b     8.58635
_cell_length_c     8.52122
_cell_angle_alpha  87.46287
_cell_angle_beta   80.21516
_cell_angle_gamma  86.86743
_cell_volume       389.30778
_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 0.27989 0.16772 0.38031 1.00000
  Rb2 Rb 0.72011 0.83228 0.61969 1.00000
  In1 In 0.28554 0.68568 0.29024 1.00000
  In2 In 0.71446 0.31432 0.70976 1.00000
  B1 B 0.11067 0.77652 0.93395 1.00000
  B2 B 0.88933 0.22348 0.06605 1.00000
  P1 P 0.18866 0.08479 0.80600 1.00000
  P2 P 0.21329 0.56644 0.69203 1.00000
  P3 P 0.78671 0.43356 0.30797 1.00000
  P4 P 0.81134 0.91521 0.19400 1.00000
  H1 H 0.39250 0.61901 0.96564 1.00000
  H2 H 0.60750 0.38099 0.03436 1.00000
  O1 O 0.03061 0.89569 0.28837 1.00000
  O2 O 0.06512 0.42955 0.65888 1.00000
  O3 O 0.03981 0.66613 0.82363 1.00000
  O4 O 0.28552 0.69622 0.03126 1.00000
  O5 O 0.12359 0.16852 0.96820 1.00000
  O6 O 0.28245 0.67608 0.54403 1.00000
  O7 O 0.24591 0.90695 0.84065 1.00000
  O8 O 0.54448 0.48479 0.23849 1.00000
  O9 O 0.43415 0.14268 0.71143 1.00000
  O10 O 0.56585 0.85732 0.28857 1.00000
  O11 O 0.45552 0.51521 0.76151 1.00000
  O12 O 0.75409 0.09305 0.15935 1.00000
  O13 O 0.71755 0.32392 0.45597 1.00000
  O14 O 0.87641 0.83148 0.03179 1.00000
  O15 O 0.71448 0.30378 0.96874 1.00000
  O16 O 0.96019 0.33387 0.17637 1.00000
  O17 O 0.93488 0.57045 0.34112 1.00000
  O18 O 0.96939 0.10431 0.71163 1.00000

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