Pm3RuI3

Alexandria ALEX

Alex-ID: agm005918052 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Pm3RuI3

Alex-ID

agm005918052

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

497.85

Å³

晶胞参数 a

4.2761

晶胞参数 b

9.2746

晶胞参数 c

12.5668

α 角

92.66

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

Pm3RuI3

6.00 · 42.9%

2.00 · 14.3%

6.00 · 42.9%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.0021

eV/atom

校正后总能量

-70.3854

原始总能量

-70.3854

电子结构

间接带隙

0.0466

直接带隙

0.2529

费米能级态密度

1.7379

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C3_108_spg11

分解产物

Pm3RuI3

计算时间

2023-08-06 15:33:15.765553

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: agm005918052).

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 agm005918052
data_agm005918052
_cell_length_a     4.27613
_cell_length_b     9.27460
_cell_length_c     12.56678
_cell_angle_alpha  92.66047
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       497.85331
_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
  Pm1 Pm 0.25000 0.30173 0.61525 1.00000
  Pm2 Pm 0.75000 0.69827 0.38475 1.00000
  Pm3 Pm 0.25000 0.90030 0.61176 1.00000
  Pm4 Pm 0.75000 0.09970 0.38824 1.00000
  Pm5 Pm 0.25000 0.88767 0.17220 1.00000
  Pm6 Pm 0.75000 0.11233 0.82780 1.00000
  Ru1 Ru 0.25000 0.89829 0.38430 1.00000
  Ru2 Ru 0.75000 0.10171 0.61570 1.00000
  I1 I 0.25000 0.40123 0.36692 1.00000
  I2 I 0.75000 0.59877 0.63308 1.00000
  I3 I 0.25000 0.86471 0.88436 1.00000
  I4 I 0.75000 0.13529 0.11564 1.00000
  I5 I 0.25000 0.36329 0.87176 1.00000
  I6 I 0.75000 0.63671 0.12824 1.00000

获取直接链接