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Pr2Tl2RuO6

Alexandria ALEX

Alex-ID: agm004580795 · 空间群: C2/m (#12)

基础信息

化学式
Pr2Tl2RuO6
Alex-ID
agm004580795
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
205.74
ų
晶胞参数 a
6.0297
Å
晶胞参数 b
6.0297
Å
晶胞参数 c
6.7296
Å
α 角
97.17
°
β 角
97.17
°
γ 角
119.75
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2Tl2RuO6
Pr
2.00 · 18.2%
Tl
2.00 · 18.2%
Ru
1.00 · 9.1%
O
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.2080
eV/atom
形成能
-2.1417
eV/atom
校正后总能量
-76.8844
eV
原始总能量
-72.6706
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0142
eV
费米能级态密度
5.9084
总磁矩
1.9986
μB

其他信息

原型 ID

AB2C2D6_25_spg12

分解产物

Pr5(RuO6)2 Tl2O Ru RuO2

计算时间

2022-06-24 19:14:32.148690

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: agm004580795).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm004580795
data_agm004580795
_cell_length_a     6.02967
_cell_length_b     6.02967
_cell_length_c     6.72964
_cell_angle_alpha  97.17194
_cell_angle_beta   97.17194
_cell_angle_gamma  119.75379
_cell_volume       205.73555
_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
  Pr1 Pr 0.33558 0.66442 0.50000 1.00000
  Pr2 Pr 0.66442 0.33558 0.50000 1.00000
  Tl1 Tl 0.84199 0.15801 0.00000 1.00000
  Tl2 Tl 0.15801 0.84199 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  O1 O 0.76432 0.76432 0.68183 1.00000
  O2 O 0.04242 0.33815 0.66247 1.00000
  O3 O 0.23568 0.23568 0.31817 1.00000
  O4 O 0.33815 0.04242 0.66247 1.00000
  O5 O 0.95758 0.66185 0.33753 1.00000
  O6 O 0.66185 0.95758 0.33753 1.00000
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