Pr5Hg2O

Alexandria ALEX

Alex-ID: agm006010085 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Pr5Hg2O

Alex-ID

agm006010085

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

906.66

Å³

晶胞参数 a

6.9626

晶胞参数 b

9.0841

晶胞参数 c

14.3347

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

Pr5Hg2O

20.00 · 62.5%

8.00 · 25.0%

4.00 · 12.5%

能量与稳定性

凸包上方能量

0.1003

eV/atom

形成能

-0.9132

eV/atom

校正后总能量

-147.6217

原始总能量

-144.8126

电子结构

间接带隙

0.0000

直接带隙

0.0050

费米能级态密度

34.4476

总磁矩

0.0028

μB

其他信息

原型 ID

AB2C5_16_spg62

分解产物

Pr2Hg Pr3HgO

计算时间

2023-09-03 14:39:43

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: agm006010085).

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

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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 agm006010085
data_agm006010085
_cell_length_a     6.96260
_cell_length_b     9.08413
_cell_length_c     14.33473
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00006
_cell_angle_gamma  90.00000
_cell_volume       906.65927
_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 0.75000 0.73196 0.12416 1.00000
  Pr2 Pr 0.25000 0.26804 0.87584 1.00000
  Pr3 Pr 0.25000 0.76804 0.62416 1.00000
  Pr4 Pr 0.75000 0.23196 0.37584 1.00000
  Pr5 Pr 0.49892 0.63434 0.89787 1.00000
  Pr6 Pr 0.50108 0.36566 0.10213 1.00000
  Pr7 Pr 0.50108 0.86566 0.39787 1.00000
  Pr8 Pr 0.99892 0.36566 0.10213 1.00000
  Pr9 Pr 0.49892 0.13434 0.60213 1.00000
  Pr10 Pr 0.00108 0.63434 0.89787 1.00000
  Pr11 Pr 0.00108 0.13434 0.60213 1.00000
  Pr12 Pr 0.99892 0.86566 0.39787 1.00000
  Pr13 Pr 0.50000 0.00000 0.00000 1.00000
  Pr14 Pr 0.50000 0.50000 0.50000 1.00000
  Pr15 Pr 0.00000 0.00000 0.00000 1.00000
  Pr16 Pr 0.00000 0.50000 0.50000 1.00000
  Pr17 Pr 0.75000 0.94094 0.78875 1.00000
  Pr18 Pr 0.25000 0.05906 0.21125 1.00000
  Pr19 Pr 0.25000 0.55906 0.28875 1.00000
  Pr20 Pr 0.75000 0.44094 0.71125 1.00000
  Hg1 Hg 0.75000 0.56114 0.30897 1.00000
  Hg2 Hg 0.25000 0.43886 0.69103 1.00000
  Hg3 Hg 0.25000 0.93886 0.80897 1.00000
  Hg4 Hg 0.75000 0.06114 0.19103 1.00000
  Hg5 Hg 0.75000 0.78925 0.58969 1.00000
  Hg6 Hg 0.25000 0.21075 0.41031 1.00000
  Hg7 Hg 0.25000 0.71075 0.08969 1.00000
  Hg8 Hg 0.75000 0.28925 0.91031 1.00000
  O1 O 0.75000 0.81170 0.95170 1.00000
  O2 O 0.25000 0.18830 0.04830 1.00000
  O3 O 0.25000 0.68830 0.45170 1.00000
  O4 O 0.75000 0.31170 0.54830 1.00000

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