RbLaBP2HO9

Alexandria ALEX

Alex-ID: agm006346264 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

RbLaBP2HO9

Alex-ID

agm006346264

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

444.42

Å³

晶胞参数 a

5.7024

晶胞参数 b

8.9773

晶胞参数 c

8.9077

α 角

89.19

β 角

102.63

γ 角

92.82

组成

元素组成（原子分数）

组成信息

化学式

RbLaBP2HO9

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

0.0187

eV/atom

形成能

-2.9088

eV/atom

校正后总能量

-229.7770

原始总能量

-217.1358

电子结构

间接带隙

4.9222

直接带隙

4.9265

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

Rb3B2P3H2O13 RbB6P(H2O7)2 LaPO4 B(HO)3

计算时间

2024-12-19 03:59:11

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: agm006346264).

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 agm006346264
data_agm006346264
_cell_length_a     5.70235
_cell_length_b     8.97732
_cell_length_c     8.90765
_cell_angle_alpha  89.18890
_cell_angle_beta   102.63056
_cell_angle_gamma  92.82145
_cell_volume       444.42193
_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 0.29726 0.33055 0.12833 1.00000
  Rb2 Rb 0.70274 0.66945 0.87167 1.00000
  La1 La 0.68841 0.18853 0.78193 1.00000
  La2 La 0.31159 0.81147 0.21807 1.00000
  B1 B 0.90435 0.28196 0.43386 1.00000
  B2 B 0.09565 0.71804 0.56614 1.00000
  P1 P 0.81248 0.07919 0.19958 1.00000
  P2 P 0.18752 0.92081 0.80042 1.00000
  P3 P 0.82986 0.57248 0.30228 1.00000
  P4 P 0.17014 0.42752 0.69772 1.00000
  H1 H 0.64092 0.12801 0.43575 1.00000
  H2 H 0.35908 0.87199 0.56425 1.00000
  O1 O 0.58351 0.03120 0.26049 1.00000
  O2 O 0.40427 0.37513 0.79992 1.00000
  O3 O 0.73026 0.20248 0.51135 1.00000
  O4 O 0.26974 0.79752 0.48865 1.00000
  O5 O 0.59573 0.62487 0.20008 1.00000
  O6 O 0.41649 0.96880 0.73951 1.00000
  O7 O 0.04349 0.59077 0.22346 1.00000
  O8 O 0.95651 0.40923 0.77654 1.00000
  O9 O 0.01490 0.82107 0.67178 1.00000
  O10 O 0.98510 0.17893 0.32822 1.00000
  O11 O 0.04671 0.05430 0.82852 1.00000
  O12 O 0.95329 0.94570 0.17148 1.00000
  O13 O 0.12145 0.33609 0.54352 1.00000
  O14 O 0.87855 0.66391 0.45648 1.00000
  O15 O 0.25851 0.82395 0.94655 1.00000
  O16 O 0.74149 0.17605 0.05345 1.00000
  O17 O 0.22481 0.59452 0.65917 1.00000
  O18 O 0.77519 0.40548 0.34083 1.00000

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