导航

HEAS Data Platform · 材料科学计算数据库

PmMg3Hg4

Alexandria ALEX

Alex-ID: agm005968751 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
PmMg3Hg4
Alex-ID
agm005968751
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
365.77
ų
晶胞参数 a
4.9216
Å
晶胞参数 b
7.5484
Å
晶胞参数 c
9.8458
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
PmMg3Hg4
Mg
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
0.0124
eV/atom
形成能
-0.3027
eV/atom
校正后总能量
-26.7989
eV
原始总能量
-26.7989
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
7.9961
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_767_spg123

分解产物

MgHg PmMgHg2

计算时间

2023-09-29 12:36:27.475656

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: agm005968751).

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 agm005968751
data_agm005968751
_cell_length_a     4.92161
_cell_length_b     7.54838
_cell_length_c     9.84581
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       365.77353
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.49960 0.00000 0.75000 1.00000
  Mg4 Mg 0.50040 0.00000 0.25000 1.00000
  Mg5 Mg 0.49986 0.50000 0.75000 1.00000
  Mg6 Mg 0.50014 0.50000 0.25000 1.00000
  Hg1 Hg 0.50000 0.76676 0.00000 1.00000
  Hg2 Hg 0.50000 0.76676 0.50000 1.00000
  Hg3 Hg 0.50000 0.23324 0.00000 1.00000
  Hg4 Hg 0.50000 0.23324 0.50000 1.00000
  Hg5 Hg 0.99961 0.76675 0.75000 1.00000
  Hg6 Hg 0.00039 0.76675 0.25000 1.00000
  Hg7 Hg 0.00039 0.23325 0.25000 1.00000
  Hg8 Hg 0.99961 0.23325 0.75000 1.00000
  Pm1 Pm 0.00000 0.50000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
获取直接链接