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Pr2HgO

Alexandria ALEX

Alex-ID: agm005686352 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
Pr2HgO
Alex-ID
agm005686352
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
379.41
ų
晶胞参数 a
5.0580
Å
晶胞参数 b
7.0889
Å
晶胞参数 c
10.5815
Å
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
Pr2HgO
Pr
8.00 · 50.0%
Hg
4.00 · 25.0%
O
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.1010
eV/atom
形成能
-1.6822
eV/atom
校正后总能量
-86.4625
eV
原始总能量
-83.6534
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0539
eV
费米能级态密度
15.0348
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_1374_spg62

分解产物

Pr3HgO PrHg Pr2O3

计算时间

2023-07-13 06:54:44.318181

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: agm005686352).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005686352
data_agm005686352
_cell_length_a     5.05797
_cell_length_b     7.08892
_cell_length_c     10.58153
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       379.40654
_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 0.14486 0.55661 1.00000
  Pr2 Pr 0.25000 0.35514 0.05661 1.00000
  Pr3 Pr 0.25000 0.85514 0.44339 1.00000
  Pr4 Pr 0.75000 0.64486 0.94339 1.00000
  Pr5 Pr 0.75000 0.57148 0.29773 1.00000
  Pr6 Pr 0.25000 0.92852 0.79773 1.00000
  Pr7 Pr 0.25000 0.42852 0.70227 1.00000
  Pr8 Pr 0.75000 0.07148 0.20227 1.00000
  Hg1 Hg 0.75000 0.66851 0.63381 1.00000
  Hg2 Hg 0.25000 0.83149 0.13381 1.00000
  Hg3 Hg 0.25000 0.33149 0.36619 1.00000
  Hg4 Hg 0.75000 0.16851 0.86619 1.00000
  O1 O 0.75000 0.89502 0.39870 1.00000
  O2 O 0.25000 0.60498 0.89870 1.00000
  O3 O 0.25000 0.10498 0.60130 1.00000
  O4 O 0.75000 0.39502 0.10130 1.00000
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