导航

HEAS Data Platform · 材料科学计算数据库

Pm2Y6Mg

Alexandria ALEX

Alex-ID: agm005679295 · 空间群: C2/m (#12)

基础信息

化学式
Pm2Y6Mg
Alex-ID
agm005679295
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
591.38
ų
晶胞参数 a
7.1726
Å
晶胞参数 b
8.5062
Å
晶胞参数 c
14.5933
Å
α 角
138.38
°
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
Pm2Y6Mg
Pm
4.00 · 22.2%
Y
12.00 · 66.7%
Mg
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1753
eV/atom
形成能
0.1415
eV/atom
校正后总能量
-97.2006
eV
原始总能量
-97.2006
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0071
eV
费米能级态密度
25.9779
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_2022_spg12

分解产物

Y2Mg PmY2

计算时间

2023-07-08 17:43:58.765539

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: agm005679295).

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 agm005679295
data_agm005679295
_cell_length_a     7.17255
_cell_length_b     8.50622
_cell_length_c     14.59329
_cell_angle_alpha  138.37861
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00002
_cell_volume       591.37883
_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 0.49983 0.20156 0.23419 1.00000
  Pm2 Pm 0.99983 0.29844 0.26581 1.00000
  Pm3 Pm 0.00017 0.70156 0.73419 1.00000
  Pm4 Pm 0.50017 0.79844 0.76581 1.00000
  Y1 Y 0.99998 0.24729 0.82193 1.00000
  Y2 Y 0.25890 0.24969 0.45819 1.00000
  Y3 Y 0.24088 0.24992 0.04160 1.00000
  Y4 Y 0.74088 0.25008 0.45840 1.00000
  Y5 Y 0.75890 0.25031 0.04181 1.00000
  Y6 Y 0.49998 0.25271 0.67807 1.00000
  Y7 Y 0.00002 0.75271 0.17807 1.00000
  Y8 Y 0.74110 0.75031 0.54181 1.00000
  Y9 Y 0.75912 0.75008 0.95840 1.00000
  Y10 Y 0.25912 0.74992 0.54160 1.00000
  Y11 Y 0.24110 0.74969 0.95819 1.00000
  Y12 Y 0.50002 0.74729 0.32193 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
获取直接链接