RbYP3HO10

Alexandria ALEX

Alex-ID: agm006336509 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

RbYP3HO10

Alex-ID

agm006336509

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

441.82

Å³

晶胞参数 a

6.9941

晶胞参数 b

7.7967

晶胞参数 c

8.7118

α 角

74.99

β 角

74.87

γ 角

82.29

组成

元素组成（原子分数）

组成信息

化学式

RbYP3HO10

2.00 · 6.3%

6.00 · 18.8%

2.00 · 6.3%

20.00 · 62.5%

能量与稳定性

凸包上方能量

0.0001

eV/atom

形成能

-2.8650

eV/atom

校正后总能量

-244.6448

原始总能量

-230.5990

电子结构

间接带隙

5.4563

直接带隙

5.5219

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD3E10_16_spg2

分解产物

RbYP2O7 RbP2H5O8 Y(PO3)3 RbPO3

计算时间

2024-12-03 07:47:07

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: agm006336509).

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 agm006336509
data_agm006336509
_cell_length_a     6.99406
_cell_length_b     7.79674
_cell_length_c     8.71184
_cell_angle_alpha  74.98967
_cell_angle_beta   74.86997
_cell_angle_gamma  82.29499
_cell_volume       441.82185
_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 0.30183 0.28458 0.97176 1.00000
  Rb2 Rb 0.69817 0.71542 0.02824 1.00000
  Y1 Y 0.72718 0.63059 0.50911 1.00000
  Y2 Y 0.27282 0.36941 0.49089 1.00000
  P1 P 0.82576 0.31155 0.34371 1.00000
  P2 P 0.83661 0.24163 0.80152 1.00000
  P3 P 0.16339 0.75837 0.19848 1.00000
  P4 P 0.34790 0.95595 0.37208 1.00000
  P5 P 0.17424 0.68845 0.65629 1.00000
  P6 P 0.65210 0.04405 0.62792 1.00000
  H1 H 0.18056 0.78051 0.93264 1.00000
  H2 H 0.81944 0.21949 0.06736 1.00000
  O1 O 0.76498 0.16534 0.99135 1.00000
  O2 O 0.96619 0.37316 0.42459 1.00000
  O3 O 0.45928 0.15576 0.65292 1.00000
  O4 O 0.37047 0.57082 0.62214 1.00000
  O5 O 0.64820 0.84474 0.66062 1.00000
  O6 O 0.78185 0.10694 0.44389 1.00000
  O7 O 0.21528 0.92663 0.25659 1.00000
  O8 O 0.09495 0.69412 0.83349 1.00000
  O9 O 0.21815 0.89306 0.55611 1.00000
  O10 O 0.54072 0.84424 0.34708 1.00000
  O11 O 0.78472 0.07337 0.74341 1.00000
  O12 O 0.35180 0.15526 0.33938 1.00000
  O13 O 0.94159 0.74349 0.25457 1.00000
  O14 O 0.90505 0.30588 0.16651 1.00000
  O15 O 0.29563 0.59484 0.25393 1.00000
  O16 O 0.70437 0.40516 0.74607 1.00000
  O17 O 0.03381 0.62684 0.57541 1.00000
  O18 O 0.62953 0.42918 0.37786 1.00000
  O19 O 0.05841 0.25651 0.74543 1.00000
  O20 O 0.23502 0.83466 0.00865 1.00000

获取直接链接