Pr5Hg2Ir

Alexandria ALEX

Alex-ID: agm045398808 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Pr5Hg2Ir

Alex-ID

agm045398808

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

962.77

Å³

晶胞参数 a

7.8472

晶胞参数 b

9.7263

晶胞参数 c

12.6141

α 角

90.00

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

Pr5Hg2Ir

20.00 · 62.5%

8.00 · 25.0%

4.00 · 12.5%

能量与稳定性

凸包上方能量

0.0062

eV/atom

形成能

-0.4451

eV/atom

校正后总能量

-148.2550

原始总能量

-148.2550

电子结构

间接带隙

0.0000

直接带隙

0.0083

费米能级态密度

35.4815

总磁矩

-0.0001

μB

其他信息

原型 ID

AB2C5_274_spg62

分解产物

Pr4HgIr PrHg

计算时间

2024-11-13 12:36:15.011412

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: agm045398808).

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 agm045398808
data_agm045398808
_cell_length_a     7.84722
_cell_length_b     9.72632
_cell_length_c     12.61410
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       962.76569
_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 0.55177 0.75000 0.50271 1.00000
  Pr2 Pr 0.44823 0.25000 0.49729 1.00000
  Pr3 Pr 0.05177 0.25000 0.99729 1.00000
  Pr4 Pr 0.94823 0.75000 0.00271 1.00000
  Pr5 Pr 0.82002 0.46486 0.57906 1.00000
  Pr6 Pr 0.17998 0.53514 0.42094 1.00000
  Pr7 Pr 0.32002 0.53514 0.92094 1.00000
  Pr8 Pr 0.17998 0.96486 0.42094 1.00000
  Pr9 Pr 0.67998 0.46486 0.07906 1.00000
  Pr10 Pr 0.82002 0.03514 0.57906 1.00000
  Pr11 Pr 0.67998 0.03514 0.07906 1.00000
  Pr12 Pr 0.32002 0.96486 0.92094 1.00000
  Pr13 Pr 0.66028 0.75000 0.78256 1.00000
  Pr14 Pr 0.33972 0.25000 0.21744 1.00000
  Pr15 Pr 0.16028 0.25000 0.71744 1.00000
  Pr16 Pr 0.83972 0.75000 0.28256 1.00000
  Pr17 Pr 0.12072 0.75000 0.69346 1.00000
  Pr18 Pr 0.87928 0.25000 0.30654 1.00000
  Pr19 Pr 0.62072 0.25000 0.80654 1.00000
  Pr20 Pr 0.37928 0.75000 0.19346 1.00000
  Hg1 Hg 0.92239 0.00869 0.83463 1.00000
  Hg2 Hg 0.07761 0.99131 0.16537 1.00000
  Hg3 Hg 0.42239 0.99131 0.66537 1.00000
  Hg4 Hg 0.07761 0.50869 0.16537 1.00000
  Hg5 Hg 0.57761 0.00869 0.33463 1.00000
  Hg6 Hg 0.92239 0.49131 0.83463 1.00000
  Hg7 Hg 0.57761 0.49131 0.33463 1.00000
  Hg8 Hg 0.42239 0.50869 0.66537 1.00000
  Ir1 Ir 0.93078 0.75000 0.50405 1.00000
  Ir2 Ir 0.06922 0.25000 0.49595 1.00000
  Ir3 Ir 0.43078 0.25000 0.99595 1.00000
  Ir4 Ir 0.56922 0.75000 0.00405 1.00000

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