导航

HEAS Data Platform · 材料科学计算数据库

Pm3Ho7Mg2

Alexandria ALEX

Alex-ID: agm003353232 · 空间群: P2/m (#10)

基础信息

化学式
Pm3Ho7Mg2
Alex-ID
agm003353232
元素数
3
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
377.85
ų
晶胞参数 a
3.5356
Å
晶胞参数 b
5.7620
Å
晶胞参数 c
19.1009
Å
α 角
103.82
°
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
Pm3Ho7Mg2
Pm
3.00 · 25.0%
Ho
7.00 · 58.3%
Mg
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1222
eV/atom
形成能
0.0846
eV/atom
校正后总能量
-48.4752
eV
原始总能量
-48.4752
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0085
eV
费米能级态密度
14.1771
总磁矩
0.0001
μB

其他信息

原型 ID

A2B3C7_103_spg10

分解产物

PmHo8 Pm2Ho7 PmMg

计算时间

2022-02-03 00:04:12.497579

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: agm003353232).

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 agm003353232
data_agm003353232
_cell_length_a     3.53560
_cell_length_b     5.76195
_cell_length_c     19.10092
_cell_angle_alpha  103.82482
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       377.85084
_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 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.00000 0.14508 0.36798 1.00000
  Pm3 Pm 0.00000 0.85492 0.63202 1.00000
  Ho1 Ho 0.50000 0.71961 0.46105 1.00000
  Ho2 Ho 0.50000 0.28039 0.53895 1.00000
  Ho3 Ho 0.00000 0.46154 0.14810 1.00000
  Ho4 Ho 0.00000 0.00000 0.00000 1.00000
  Ho5 Ho 0.00000 0.53846 0.85190 1.00000
  Ho6 Ho 0.50000 0.02228 0.83242 1.00000
  Ho7 Ho 0.50000 0.97772 0.16758 1.00000
  Mg1 Mg 0.50000 0.58654 0.29233 1.00000
  Mg2 Mg 0.50000 0.41346 0.70767 1.00000
获取直接链接