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Pm5NdSm2Dy

Alexandria ALEX

Alex-ID: agm005147807 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
Pm5NdSm2Dy
Alex-ID
agm005147807
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
619.34
ų
晶胞参数 a
8.8758
Å
晶胞参数 b
8.8758
Å
晶胞参数 c
10.0596
Å
α 角
116.18
°
β 角
116.18
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pm5NdSm2Dy
Pm
10.00 · 55.6%
Nd
2.00 · 11.1%
Sm
4.00 · 22.2%
Dy
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.2830
eV/atom
形成能
0.2785
eV/atom
校正后总能量
-80.1396
eV
原始总能量
-80.1396
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
26.6536
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_205_spg140

分解产物

Pm3Sm2Dy Pm2Nd

计算时间

2023-01-16 13:54:35.189045

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: agm005147807).

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 agm005147807
data_agm005147807
_cell_length_a     8.87583
_cell_length_b     8.87583
_cell_length_c     10.05955
_cell_angle_alpha  116.17820
_cell_angle_beta   116.17820
_cell_angle_gamma  90.00000
_cell_volume       619.33829
_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 0.92973 0.42973 0.27554 1.00000
  Pm2 Pm 0.65419 0.15419 0.72446 1.00000
  Pm3 Pm 0.07027 0.57027 0.72446 1.00000
  Pm4 Pm 0.15419 0.07027 0.72446 1.00000
  Pm5 Pm 0.57027 0.65419 0.72446 1.00000
  Pm6 Pm 0.84581 0.92973 0.27554 1.00000
  Pm7 Pm 0.42973 0.34581 0.27554 1.00000
  Pm8 Pm 0.34581 0.84581 0.27554 1.00000
  Pm9 Pm 0.50000 0.50000 0.00000 1.00000
  Pm10 Pm 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.25000 0.25000 0.50000 1.00000
  Nd2 Nd 0.75000 0.75000 0.50000 1.00000
  Sm1 Sm 0.11662 0.38338 0.00000 1.00000
  Sm2 Sm 0.61662 0.11662 1.00000 1.00000
  Sm3 Sm 0.38338 0.88338 0.00000 1.00000
  Sm4 Sm 0.88338 0.61662 0.00000 1.00000
  Dy1 Dy 0.25000 0.75000 0.50000 1.00000
  Dy2 Dy 0.75000 0.25000 0.50000 1.00000
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