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PmSc3Hg4

Alexandria ALEX

Alex-ID: agm005961372 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
PmSc3Hg4
Alex-ID
agm005961372
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
373.33
ų
晶胞参数 a
5.0344
Å
晶胞参数 b
7.3651
Å
晶胞参数 c
10.0685
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
PmSc3Hg4
Sc
6.00 · 37.5%
Hg
8.00 · 50.0%
Pm
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0163
eV/atom
形成能
-0.3935
eV/atom
校正后总能量
-56.6739
eV
原始总能量
-56.6739
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
13.3570
总磁矩
1.3906
μB

其他信息

原型 ID

AB3C4_767_spg123

分解产物

ScHg PmHg

计算时间

2023-10-05 00:12:41.857563

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: agm005961372).

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 agm005961372
data_agm005961372
_cell_length_a     5.03444
_cell_length_b     7.36513
_cell_length_c     10.06849
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       373.33219
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Sc3 Sc 0.49971 0.00000 0.75000 1.00000
  Sc4 Sc 0.50029 0.00000 0.25000 1.00000
  Sc5 Sc 0.49989 0.50000 0.75000 1.00000
  Sc6 Sc 0.50011 0.50000 0.25000 1.00000
  Hg1 Hg 0.50000 0.76929 0.00000 1.00000
  Hg2 Hg 0.50000 0.76929 0.50000 1.00000
  Hg3 Hg 0.50000 0.23071 0.00000 1.00000
  Hg4 Hg 0.50000 0.23071 0.50000 1.00000
  Hg5 Hg 0.99983 0.76929 0.75000 1.00000
  Hg6 Hg 0.00017 0.76929 0.25000 1.00000
  Hg7 Hg 0.00017 0.23071 0.25000 1.00000
  Hg8 Hg 0.99983 0.23071 0.75000 1.00000
  Pm1 Pm 0.00000 0.50000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
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