Pr8Hg2Ir3

Alexandria ALEX

Alex-ID: agm005643361 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Pr8Hg2Ir3

Alex-ID

agm005643361

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

392.61

Å³

晶胞参数 a

5.1109

晶胞参数 b

10.3093

晶胞参数 c

9.0643

α 角

124.71

β 角

90.03

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pr8Hg2Ir3

8.00 · 61.5%

2.00 · 15.4%

3.00 · 23.1%

能量与稳定性

凸包上方能量

0.1411

eV/atom

形成能

-0.3735

eV/atom

校正后总能量

-70.4324

原始总能量

-70.4324

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

15.5867

总磁矩

0.0001

μB

其他信息

原型 ID

A2B3C8_146_spg65

分解产物

Pr5HgIr2 PrHg

计算时间

2023-06-18 17:57:53.839873

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: agm005643361).

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 agm005643361
data_agm005643361
_cell_length_a     5.11092
_cell_length_b     10.30931
_cell_length_c     9.06428
_cell_angle_alpha  124.70834
_cell_angle_beta   90.02718
_cell_angle_gamma  89.99960
_cell_volume       392.61477
_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 0.99955 0.61444 0.22799 1.00000
  Pr2 Pr 0.00045 0.38556 0.77201 1.00000
  Pr3 Pr 0.99971 0.11460 0.22828 1.00000
  Pr4 Pr 0.00029 0.88540 0.77172 1.00000
  Pr5 Pr 0.50038 0.64073 0.77149 1.00000
  Pr6 Pr 0.50038 0.12996 0.77129 1.00000
  Pr7 Pr 0.49962 0.87004 0.22871 1.00000
  Pr8 Pr 0.49962 0.35927 0.22851 1.00000
  Hg1 Hg 0.50016 0.25755 0.51504 1.00000
  Hg2 Hg 0.49984 0.74245 0.48496 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.99999 0.25971 0.00005 1.00000
  Ir3 Ir 0.00001 0.74029 0.99995 1.00000

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