Pr6Ir2IBr3

Alexandria ALEX

Alex-ID: agm004597366 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Pr6Ir2IBr3

Alex-ID

agm004597366

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

376.08

Å³

晶胞参数 a

4.2164

晶胞参数 b

9.3976

晶胞参数 c

9.9573

α 角

102.47

β 角

102.22

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pr6Ir2IBr3

6.00 · 50.0%

2.00 · 16.7%

1.00 · 8.3%

3.00 · 25.0%

能量与稳定性

凸包上方能量

0.1050

eV/atom

形成能

-1.0283

eV/atom

校正后总能量

-65.3343

原始总能量

-65.3343

电子结构

间接带隙

0.0000

直接带隙

0.0197

费米能级态密度

11.8147

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Pr2IrI Pr3IrBr3 Pr

计算时间

2022-06-26 11:25:43.870313

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: agm004597366).

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 agm004597366
data_agm004597366
_cell_length_a     4.21638
_cell_length_b     9.39765
_cell_length_c     9.95733
_cell_angle_alpha  102.46592
_cell_angle_beta   102.22331
_cell_angle_gamma  90.00000
_cell_volume       376.08278
_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 0.32321 0.85919 0.64643 1.00000
  Pr2 Pr 0.67874 0.55190 0.35748 1.00000
  Pr3 Pr 0.67679 0.14081 0.35357 1.00000
  Pr4 Pr 0.02265 0.28053 0.04530 1.00000
  Pr5 Pr 0.97735 0.71947 0.95470 1.00000
  Pr6 Pr 0.32126 0.44810 0.64252 1.00000
  Ir1 Ir 0.83082 0.66322 0.66164 1.00000
  Ir2 Ir 0.16918 0.33678 0.33836 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.84483 0.16140 0.68967 1.00000
  Br3 Br 0.15517 0.83860 0.31033 1.00000

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