RbNdBP2HO9

Alexandria ALEX

Alex-ID: agm006346341 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

RbNdBP2HO9

Alex-ID

agm006346341

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

435.62

Å³

晶胞参数 a

5.6697

晶胞参数 b

8.8245

晶胞参数 c

8.9099

α 角

88.90

β 角

86.85

γ 角

78.16

组成

元素组成（原子分数）

组成信息

化学式

RbNdBP2HO9

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

0.0151

eV/atom

形成能

-2.8906

eV/atom

校正后总能量

-228.9190

原始总能量

-216.2777

电子结构

间接带隙

5.3158

直接带隙

5.3733

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

RbB6P(H2O7)2 Rb3B2P3H2O13 B(HO)3 NdPO4

计算时间

2024-12-10 23:46:36

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: agm006346341).

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 agm006346341
data_agm006346341
_cell_length_a     5.66972
_cell_length_b     8.82445
_cell_length_c     8.90991
_cell_angle_alpha  88.90186
_cell_angle_beta   86.84819
_cell_angle_gamma  78.15925
_cell_volume       435.62231
_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 0.70541 0.12792 0.32949 1.00000
  Rb2 Rb 0.29459 0.87208 0.67051 1.00000
  Nd1 Nd 0.30561 0.78487 0.18907 1.00000
  Nd2 Nd 0.69439 0.21513 0.81093 1.00000
  B1 B 0.10020 0.43345 0.28132 1.00000
  B2 B 0.89980 0.56655 0.71868 1.00000
  P1 P 0.19225 0.19970 0.07521 1.00000
  P2 P 0.80775 0.80030 0.92479 1.00000
  P3 P 0.17396 0.30322 0.57400 1.00000
  P4 P 0.82604 0.69678 0.42600 1.00000
  H1 H 0.36189 0.44180 0.12411 1.00000
  H2 H 0.63811 0.55820 0.87589 1.00000
  O1 O 0.41979 0.26479 0.02411 1.00000
  O2 O 0.59118 0.79525 0.37118 1.00000
  O3 O 0.27284 0.51542 0.20071 1.00000
  O4 O 0.72716 0.48458 0.79929 1.00000
  O5 O 0.40882 0.20475 0.62882 1.00000
  O6 O 0.58021 0.73521 0.97589 1.00000
  O7 O 0.96178 0.21965 0.59322 1.00000
  O8 O 0.03822 0.78035 0.40678 1.00000
  O9 O 0.97951 0.67315 0.82266 1.00000
  O10 O 0.02049 0.32685 0.17734 1.00000
  O11 O 0.95231 0.82994 0.05670 1.00000
  O12 O 0.04769 0.17006 0.94330 1.00000
  O13 O 0.88136 0.53980 0.33783 1.00000
  O14 O 0.11864 0.46020 0.66217 1.00000
  O15 O 0.73254 0.94732 0.82758 1.00000
  O16 O 0.26746 0.05268 0.17242 1.00000
  O17 O 0.76893 0.66016 0.59517 1.00000
  O18 O 0.23107 0.33984 0.40483 1.00000

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