Pa(RuO3)2

Alexandria ALEX

Alex-ID: agm005709656 · 空间群: P321 (#150)

Alexandria Database API

基础信息

化学式

Pa(RuO3)2

Alex-ID

agm005709656

元素数

位点数

空间群

P321 (#150)

晶系

trigonal

体积

328.09

Å³

晶胞参数 a

4.6063

晶胞参数 b

9.0689

晶胞参数 c

9.0689

α 角

120.00

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

Pa(RuO3)2

3.00 · 11.1%

6.00 · 22.2%

18.00 · 66.7%

能量与稳定性

凸包上方能量

0.1518

eV/atom

形成能

-2.2657

eV/atom

校正后总能量

-234.5719

原始总能量

-221.9307

电子结构

间接带隙

0.0000

直接带隙

0.0040

费米能级态密度

21.7242

总磁矩

5.4971

μB

其他信息

原型 ID

AB2C6_119_spg150

分解产物

Pa2O5 RuO2 Ru

计算时间

2023-07-09 02:35:17.727284

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: agm005709656).

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 agm005709656
data_agm005709656
_cell_length_a     4.60626
_cell_length_b     9.06891
_cell_length_c     9.06891
_cell_angle_alpha  120.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       328.08725
_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
  Pa1 Pa 0.50163 0.33333 0.66667 1.00000
  Pa2 Pa 0.00000 0.00000 0.00000 1.00000
  Pa3 Pa 0.49837 0.66667 0.33333 1.00000
  Ru1 Ru 0.00000 0.65864 0.65864 1.00000
  Ru2 Ru 0.50000 0.32580 0.32580 1.00000
  Ru3 Ru 1.00000 0.00000 0.34136 1.00000
  Ru4 Ru 0.50000 0.67420 1.00000 1.00000
  Ru5 Ru 0.50000 0.00000 0.67420 1.00000
  Ru6 Ru 0.00000 0.34136 1.00000 1.00000
  O1 O 0.24773 0.76432 0.87941 1.00000
  O2 O 0.75227 0.56797 0.78002 1.00000
  O3 O 0.25009 0.44590 0.54394 1.00000
  O4 O 0.25009 0.45606 0.90196 1.00000
  O5 O 0.75227 0.21206 0.43203 1.00000
  O6 O 0.24773 0.11509 0.23568 1.00000
  O7 O 0.75227 0.21998 0.78794 1.00000
  O8 O 0.75227 0.88491 0.12059 1.00000
  O9 O 0.25009 0.09804 0.55410 1.00000
  O10 O 0.24773 0.12059 0.88491 1.00000
  O11 O 0.24773 0.78794 0.21998 1.00000
  O12 O 0.74991 0.90196 0.45606 1.00000
  O13 O 0.74991 0.55410 0.09804 1.00000
  O14 O 0.24773 0.78002 0.56797 1.00000
  O15 O 0.75227 0.87941 0.76432 1.00000
  O16 O 0.24773 0.43203 0.21206 1.00000
  O17 O 0.74991 0.54394 0.44590 1.00000
  O18 O 0.75227 0.23568 0.11509 1.00000

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