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PmDy5Zn6

Alexandria ALEX

Alex-ID: agm067150366 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
PmDy5Zn6
Alex-ID
agm067150366
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
275.74
ų
晶胞参数 a
8.0608
Å
晶胞参数 b
8.0608
Å
晶胞参数 c
7.0641
Å
α 角
90.00
°
β 角
90.00
°
γ 角
143.08
°

组成

元素组成（原子分数）
组成信息
化学式
PmDy5Zn6
Pm
1.00 · 8.3%
Dy
5.00 · 41.7%
Zn
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.3315
eV/atom
校正后总能量
-39.4170
eV
原始总能量
-39.4170
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0078
eV
费米能级态密度
15.0593
总磁矩
0.0047
μB

其他信息

原型 ID

AB5C6_47_spg65

分解产物

PmDy5Zn6

计算时间

2024-12-24 03:02:43

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: agm067150366).

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 agm067150366
data_agm067150366
_cell_length_a     8.06077
_cell_length_b     8.06077
_cell_length_c     7.06409
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.07747
_cell_volume       275.73513
_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 0.50000 1.00000
  Dy1 Dy 0.83471 0.16529 0.00000 1.00000
  Dy2 Dy 0.16790 0.83210 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Dy4 Dy 0.83210 0.16790 0.50000 1.00000
  Dy5 Dy 0.16529 0.83471 0.00000 1.00000
  Zn1 Zn 0.66915 0.33085 0.24572 1.00000
  Zn2 Zn 0.66915 0.33085 0.75428 1.00000
  Zn3 Zn 0.00000 0.00000 0.75509 1.00000
  Zn4 Zn 0.00000 0.00000 0.24491 1.00000
  Zn5 Zn 0.33085 0.66915 0.24572 1.00000
  Zn6 Zn 0.33085 0.66915 0.75428 1.00000
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