Sr(PrHg)4

Alexandria ALEX

Alex-ID: agm003594875 · 空间群: P4_2/n (#86)

Alexandria Database API

基础信息

化学式

Sr(PrHg)4

Alex-ID

agm003594875

元素数

位点数

空间群

P4_2/n (#86)

晶系

tetragonal

体积

649.50

Å³

晶胞参数 a

6.1254

晶胞参数 b

10.2973

晶胞参数 c

10.2973

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

Sr(PrHg)4

2.00 · 11.1%

8.00 · 44.4%

能量与稳定性

凸包上方能量

0.1908

eV/atom

形成能

-0.2255

eV/atom

校正后总能量

-48.5972

原始总能量

-48.5972

电子结构

间接带隙

0.0000

直接带隙

0.0042

费米能级态密度

23.2223

总磁矩

-0.0001

μB

其他信息

原型 ID

AB4C4_177_spg86

分解产物

Pr2Hg Sr4Hg3 PrHg

计算时间

2022-04-06 01:17:43.608625

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: agm003594875).

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 agm003594875
data_agm003594875
_cell_length_a     6.12544
_cell_length_b     10.29726
_cell_length_c     10.29726
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       649.50217
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.40803 0.34703 0.90641 1.00000
  Pr2 Pr 0.90803 0.59359 0.84703 1.00000
  Pr3 Pr 0.40803 0.65297 0.09359 1.00000
  Pr4 Pr 0.09197 0.15297 0.59359 1.00000
  Pr5 Pr 0.59197 0.90641 0.65297 1.00000
  Pr6 Pr 0.09197 0.84703 0.40641 1.00000
  Pr7 Pr 0.90803 0.40641 0.15297 1.00000
  Pr8 Pr 0.59197 0.09359 0.34703 1.00000
  Hg1 Hg 0.59073 0.78005 0.35496 1.00000
  Hg2 Hg 0.59073 0.21995 0.64504 1.00000
  Hg3 Hg 0.09073 0.85496 0.71995 1.00000
  Hg4 Hg 0.90927 0.28005 0.85496 1.00000
  Hg5 Hg 0.90927 0.71995 0.14504 1.00000
  Hg6 Hg 0.40927 0.35496 0.21995 1.00000
  Hg7 Hg 0.40927 0.64504 0.78005 1.00000
  Hg8 Hg 0.09073 0.14504 0.28005 1.00000

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