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Pr3Sm2Dy5

Alexandria ALEX

Alex-ID: agm005600529 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Pr3Sm2Dy5
Alex-ID
agm005600529
元素数
3
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
677.11
ų
晶胞参数 a
9.3634
Å
晶胞参数 b
9.3637
Å
晶胞参数 c
11.2392
Å
α 角
123.97
°
β 角
123.97
°
γ 角
70.04
°

组成

元素组成（原子分数）
组成信息
化学式
Pr3Sm2Dy5
Pr
6.00 · 30.0%
Sm
4.00 · 20.0%
Dy
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.1891
eV/atom
形成能
0.1854
eV/atom
校正后总能量
-89.9272
eV
原始总能量
-89.9272
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0033
eV
费米能级态密度
33.5552
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C5_183_spg15

分解产物

SmDy5 Pr3SmDy4 PrSm4

计算时间

2023-06-25 05:39:59.390050

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: agm005600529).

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 agm005600529
data_agm005600529
_cell_length_a     9.36338
_cell_length_b     9.36372
_cell_length_c     11.23919
_cell_angle_alpha  123.97223
_cell_angle_beta   123.97145
_cell_angle_gamma  70.03578
_cell_volume       677.11237
_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
  Pr1 Pr 0.23206 0.98206 0.96412 1.00000
  Pr2 Pr 0.76794 0.01794 0.03588 1.00000
  Pr3 Pr 0.72975 0.47515 0.25142 1.00000
  Pr4 Pr 0.27025 0.52485 0.74858 1.00000
  Pr5 Pr 0.02167 0.77627 0.25142 1.00000
  Pr6 Pr 0.97833 0.22373 0.74858 1.00000
  Sm1 Sm 0.76826 0.01434 0.73826 1.00000
  Sm2 Sm 0.23174 0.98566 0.26174 1.00000
  Sm3 Sm 0.47000 0.72392 0.73826 1.00000
  Sm4 Sm 0.53000 0.27608 0.26174 1.00000
  Dy1 Dy 0.27368 0.52368 0.04737 1.00000
  Dy2 Dy 0.72632 0.47632 0.95263 1.00000
  Dy3 Dy 0.02580 0.77580 0.55159 1.00000
  Dy4 Dy 0.52899 0.27899 0.55799 1.00000
  Dy5 Dy 0.97420 0.22420 0.44841 1.00000
  Dy6 Dy 0.47101 0.72101 0.44201 1.00000
  Dy7 Dy 0.85792 0.60671 0.72921 1.00000
  Dy8 Dy 0.14208 0.39329 0.27079 1.00000
  Dy9 Dy 0.37129 0.12250 0.72921 1.00000
  Dy10 Dy 0.62871 0.87750 0.27079 1.00000
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