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Pr2SmErHg2

Alexandria ALEX

Alex-ID: agm049683025 · 空间群: Pmc2_1 (#26)

Alexandria Database API

基础信息

化学式
Pr2SmErHg2
Alex-ID
agm049683025
元素数
4
位点数
12
空间群
Pmc2_1 (#26)
晶系
orthorhombic
体积
359.25
ų
晶胞参数 a
5.1813
Å
晶胞参数 b
7.2708
Å
晶胞参数 c
9.5361
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
Pr2SmErHg2
Pr
4.00 · 33.3%
Sm
2.00 · 16.7%
Er
2.00 · 16.7%
Hg
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0072
eV/atom
形成能
-0.3083
eV/atom
校正后总能量
-42.8514
eV
原始总能量
-42.8514
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0034
eV
费米能级态密度
7.4236
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D2_30_spg26

分解产物

Pr2Hg Sm2Hg Er2Hg

计算时间

2024-11-30 05:09:00.707222

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: agm049683025).

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 agm049683025
data_agm049683025
_cell_length_a     5.18134
_cell_length_b     7.27075
_cell_length_c     9.53610
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.24596
_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 0.50000 0.02170 0.44185 1.00000
  Pr2 Pr 0.00000 0.33787 0.32599 1.00000
  Pr3 Pr 0.50000 0.52170 0.55815 1.00000
  Pr4 Pr 0.00000 0.83787 0.67401 1.00000
  Sm1 Sm 0.00000 0.99156 0.05655 1.00000
  Sm2 Sm 0.00000 0.49156 0.94345 1.00000
  Er1 Er 0.50000 0.17386 0.82539 1.00000
  Er2 Er 0.50000 0.67386 0.17461 1.00000
  Hg1 Hg 0.00000 0.26922 0.65779 1.00000
  Hg2 Hg 0.50000 0.25139 0.13588 1.00000
  Hg3 Hg 0.00000 0.76922 0.34221 1.00000
  Hg4 Hg 0.50000 0.75139 0.86412 1.00000
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