SrP4(RhO7)2

Alexandria ALEX

Alex-ID: agm020056033 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

SrP4(RhO7)2

Alex-ID

agm020056033

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

279.59

Å³

晶胞参数 a

6.2045

晶胞参数 b

6.2480

晶胞参数 c

7.8181

α 角

96.67

β 角

101.70

γ 角

106.53

组成

元素组成（原子分数）

组成信息

化学式

SrP4(RhO7)2

1.00 · 4.8%

4.00 · 19.0%

2.00 · 9.5%

14.00 · 66.7%

能量与稳定性

凸包上方能量

0.0006

eV/atom

形成能

-2.4088

eV/atom

校正后总能量

-158.0314

原始总能量

-148.1993

电子结构

间接带隙

1.5684

直接带隙

1.6233

费米能级态密度

0.0000

总磁矩

0.0001

μB

其他信息

原型 ID

AB2C4D14_11_spg2

分解产物

PRhO4 Sr(PO3)2

计算时间

2024-12-19 19:45:32

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: agm020056033).

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 agm020056033
data_agm020056033
_cell_length_a     6.20455
_cell_length_b     6.24801
_cell_length_c     7.81813
_cell_angle_alpha  96.67313
_cell_angle_beta   101.70435
_cell_angle_gamma  106.52769
_cell_volume       279.58925
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  P1 P 0.82024 0.54416 0.19730 1.00000
  P2 P 0.17976 0.45584 0.80270 1.00000
  P3 P 0.52876 0.75290 0.66752 1.00000
  P4 P 0.47124 0.24710 0.33248 1.00000
  Rh1 Rh 0.62941 0.30741 0.77736 1.00000
  Rh2 Rh 0.37059 0.69259 0.22264 1.00000
  O1 O 0.93146 0.29834 0.71796 1.00000
  O2 O 0.06854 0.70166 0.28204 1.00000
  O3 O 0.70440 0.64582 0.76713 1.00000
  O4 O 0.29560 0.35418 0.23287 1.00000
  O5 O 0.67670 0.70354 0.14993 1.00000
  O6 O 0.32330 0.29646 0.85007 1.00000
  O7 O 0.57959 0.97531 0.79906 1.00000
  O8 O 0.42041 0.02469 0.20094 1.00000
  O9 O 0.55167 0.77845 0.48196 1.00000
  O10 O 0.44833 0.22155 0.51804 1.00000
  O11 O 0.26835 0.58967 0.65226 1.00000
  O12 O 0.73165 0.41033 0.34774 1.00000
  O13 O 0.19918 0.64332 0.95750 1.00000
  O14 O 0.80082 0.35668 0.04250 1.00000

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