RbDyPCO7

Alexandria ALEX

Alex-ID: agm011263802 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

RbDyPCO7

Alex-ID

agm011263802

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

377.35

Å³

晶胞参数 a

6.9491

晶胞参数 b

5.1960

晶胞参数 c

10.6534

α 角

78.81

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

RbDyPCO7

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0864

eV/atom

形成能

-2.6822

eV/atom

校正后总能量

-168.8344

原始总能量

-159.0023

电子结构

间接带隙

0.0835

直接带隙

0.0899

费米能级态密度

8.1154

总磁矩

2.0026

μB

其他信息

原型 ID

ABCDE7_44_spg4

分解产物

RbDy(CO3)2 RbO12 RbDyP2O7 DyPO4 CO2

计算时间

2024-05-03 17:19:18.667179

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: agm011263802).

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 agm011263802
data_agm011263802
_cell_length_a     6.94909
_cell_length_b     5.19599
_cell_length_c     10.65343
_cell_angle_alpha  78.80525
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       377.34843
_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 0.83274 0.92868 0.17786 1.00000
  Rb2 Rb 0.33274 0.07132 0.82214 1.00000
  Dy1 Dy 0.27325 0.26068 0.36563 1.00000
  Dy2 Dy 0.77325 0.73932 0.63437 1.00000
  P1 P 0.76989 0.33929 0.42675 1.00000
  P2 P 0.26989 0.66071 0.57325 1.00000
  C1 C 0.25993 0.43957 0.08901 1.00000
  C2 C 0.75993 0.56043 0.91099 1.00000
  O1 O 0.78580 0.48056 0.03005 1.00000
  O2 O 0.24646 0.19237 0.13891 1.00000
  O3 O 0.24814 0.60030 0.16725 1.00000
  O4 O 0.59129 0.28893 0.34876 1.00000
  O5 O 0.95244 0.28700 0.35273 1.00000
  O6 O 0.26645 0.83828 0.43712 1.00000
  O7 O 0.77142 0.62855 0.44567 1.00000
  O8 O 0.27142 0.37145 0.55433 1.00000
  O9 O 0.76645 0.16172 0.56288 1.00000
  O10 O 0.45244 0.71300 0.64727 1.00000
  O11 O 0.09129 0.71107 0.65124 1.00000
  O12 O 0.74814 0.39970 0.83275 1.00000
  O13 O 0.74646 0.80763 0.86109 1.00000
  O14 O 0.28580 0.51944 0.96995 1.00000

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