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AcPm3Y

Alexandria ALEX

Alex-ID: agm003705356 · 空间群: Cmcm (#63)

基础信息

化学式
AcPm3Y
Alex-ID
agm003705356
元素数
3
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
367.05
ų
晶胞参数 a
5.9638
Å
晶胞参数 b
7.2903
Å
晶胞参数 c
8.9515
Å
α 角
90.00
°
β 角
109.42
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
AcPm3Y
Ac
2.00 · 20.0%
Pm
6.00 · 60.0%
Y
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1293
eV/atom
形成能
0.1259
eV/atom
校正后总能量
-48.3873
eV
原始总能量
-48.3873
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
16.9801
总磁矩
0.0001
μB

其他信息

原型 ID

ABC3_4824_spg63

分解产物

Pm5Y PmY2 Ac

计算时间

2022-04-18 04:08:31.946502

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: agm003705356).

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 agm003705356
data_agm003705356
_cell_length_a     5.96381
_cell_length_b     7.29032
_cell_length_c     8.95146
_cell_angle_alpha  90.00000
_cell_angle_beta   109.42029
_cell_angle_gamma  90.00000
_cell_volume       367.04902
_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
  Ac1 Ac 0.38856 0.25000 0.77828 1.00000
  Ac2 Ac 0.61144 0.75000 0.22172 1.00000
  Pm1 Pm 0.19069 0.00183 0.38091 1.00000
  Pm2 Pm 0.80931 0.50183 0.61909 1.00000
  Pm3 Pm 0.80931 0.99817 0.61909 1.00000
  Pm4 Pm 0.19069 0.49817 0.38091 1.00000
  Pm5 Pm 0.62037 0.25000 0.24173 1.00000
  Pm6 Pm 0.37963 0.75000 0.75827 1.00000
  Y1 Y 0.99657 0.75000 0.99160 1.00000
  Y2 Y 0.00343 0.25000 0.00840 1.00000
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