PmY3Hg7

Alexandria ALEX

Alex-ID: agm005993286 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

PmY3Hg7

Alex-ID

agm005993286

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

724.78

Å³

晶胞参数 a

3.6205

晶胞参数 b

15.8339

晶胞参数 c

12.7264

α 角

90.00

β 角

90.00

γ 角

96.56

组成

元素组成（原子分数）

组成信息

化学式

PmY3Hg7

2.00 · 9.1%

6.00 · 27.3%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.2433

eV/atom

形成能

-0.1778

eV/atom

校正后总能量

-57.2439

原始总能量

-57.2439

电子结构

间接带隙

0.0000

直接带隙

0.0091

费米能级态密度

22.8573

总磁矩

0.0004

μB

其他信息

原型 ID

AB3C7_169_spg63

分解产物

Y3Hg5 PmHg2

计算时间

2023-08-12 23:47:58.398932

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: agm005993286).

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 agm005993286
data_agm005993286
_cell_length_a     3.62051
_cell_length_b     15.83389
_cell_length_c     12.72635
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  96.56486
_cell_volume       724.77710
_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 0.92736 0.85473 0.25000 1.00000
  Pm2 Pm 0.07264 0.14527 0.75000 1.00000
  Y1 Y 0.06950 0.13900 0.45259 1.00000
  Y2 Y 0.93050 0.86100 0.54741 1.00000
  Y3 Y 0.19007 0.38013 0.75000 1.00000
  Y4 Y 0.80993 0.61987 0.25000 1.00000
  Y5 Y 0.06950 0.13900 0.04741 1.00000
  Y6 Y 0.93050 0.86100 0.95259 1.00000
  Hg1 Hg 0.42399 0.84798 0.75000 1.00000
  Hg2 Hg 0.57601 0.15202 0.25000 1.00000
  Hg3 Hg 0.48919 0.97838 0.38433 1.00000
  Hg4 Hg 0.51081 0.02162 0.61567 1.00000
  Hg5 Hg 0.51081 0.02162 0.88433 1.00000
  Hg6 Hg 0.48919 0.97838 0.11567 1.00000
  Hg7 Hg 0.36897 0.73795 0.40637 1.00000
  Hg8 Hg 0.63103 0.26205 0.59363 1.00000
  Hg9 Hg 0.26860 0.53720 0.42095 1.00000
  Hg10 Hg 0.73140 0.46280 0.57905 1.00000
  Hg11 Hg 0.73140 0.46280 0.92095 1.00000
  Hg12 Hg 0.26860 0.53720 0.07905 1.00000
  Hg13 Hg 0.36897 0.73795 0.09363 1.00000
  Hg14 Hg 0.63103 0.26205 0.90637 1.00000

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