Pm3(ScHg2)4

Alexandria ALEX

Alex-ID: agm005704463 · 空间群: Pm-3m (#221)

Alexandria Database API

基础信息

化学式

Pm3(ScHg2)4

Alex-ID

agm005704463

元素数

位点数

空间群

Pm-3m (#221)

晶系

cubic

体积

751.99

Å³

晶胞参数 a

10.2073

晶胞参数 b

10.2073

晶胞参数 c

10.2073

α 角

60.00

β 角

60.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Pm3(ScHg2)4

6.00 · 20.0%

8.00 · 26.7%

16.00 · 53.3%

能量与稳定性

凸包上方能量

0.0869

eV/atom

形成能

-0.3318

eV/atom

校正后总能量

-94.8843

原始总能量

-94.8843

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

25.7241

总磁矩

3.6409

μB

其他信息

原型 ID

A3B4C8_74_spg221

分解产物

Pm3Hg4 ScHg

计算时间

2023-06-29 19:04:59.903214

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: agm005704463).

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 agm005704463
data_agm005704463
_cell_length_a     10.20725
_cell_length_b     10.20725
_cell_length_c     10.20725
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       751.98932
_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
  Pm1 Pm 0.74937 0.74937 0.25063 1.00000
  Pm2 Pm 0.25063 0.25063 0.74937 1.00000
  Pm3 Pm 0.74937 0.25063 0.25063 1.00000
  Pm4 Pm 0.25063 0.74937 0.74937 1.00000
  Pm5 Pm 0.74937 0.25063 0.74937 1.00000
  Pm6 Pm 0.25063 0.74937 0.25063 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Sc3 Sc 0.00000 0.00000 0.50000 1.00000
  Sc4 Sc 0.50000 0.00000 0.00000 1.00000
  Sc5 Sc 0.00000 0.50000 0.50000 1.00000
  Sc6 Sc 0.50000 0.00000 0.50000 1.00000
  Sc7 Sc 0.00000 0.50000 0.00000 1.00000
  Sc8 Sc 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.59211 0.13596 0.13596 1.00000
  Hg2 Hg 0.40789 0.86404 0.86404 1.00000
  Hg3 Hg 0.13596 0.13596 0.59211 1.00000
  Hg4 Hg 0.13596 0.13596 0.13596 1.00000
  Hg5 Hg 0.86404 0.86404 0.40789 1.00000
  Hg6 Hg 0.86404 0.86404 0.86404 1.00000
  Hg7 Hg 0.13596 0.59211 0.13596 1.00000
  Hg8 Hg 0.86404 0.40789 0.86404 1.00000
  Hg9 Hg 0.91014 0.36329 0.36329 1.00000
  Hg10 Hg 0.08986 0.63671 0.63671 1.00000
  Hg11 Hg 0.36329 0.36329 0.91014 1.00000
  Hg12 Hg 0.36329 0.36329 0.36329 1.00000
  Hg13 Hg 0.63671 0.63671 0.08986 1.00000
  Hg14 Hg 0.63671 0.63671 0.63671 1.00000
  Hg15 Hg 0.36329 0.91014 0.36329 1.00000
  Hg16 Hg 0.63671 0.08986 0.63671 1.00000

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