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PrNd5Ho2Sc

Alexandria ALEX

Alex-ID: agm005162012 · 空间群: Cmcm (#63)

基础信息

化学式
PrNd5Ho2Sc
Alex-ID
agm005162012
元素数
4
位点数
18
空间群
Cmcm (#63)
晶系
orthorhombic
体积
611.33
ų
晶胞参数 a
5.3855
Å
晶胞参数 b
11.3305
Å
晶胞参数 c
10.3138
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.75
°

组成

元素组成(原子分数)
组成信息
化学式
PrNd5Ho2Sc
Pr
2.00 · 11.1%
Nd
10.00 · 55.6%
Ho
4.00 · 22.2%
Sc
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1352
eV/atom
形成能
0.1336
eV/atom
校正后总能量
-85.8635
eV
原始总能量
-85.8635
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0027
eV
费米能级态密度
27.7087
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_252_spg36

分解产物

PrNd3Ho4 PrNd2 Sc Nd

计算时间

2023-01-19 13:53:58.810469

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: agm005162012).

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 agm005162012
data_agm005162012
_cell_length_a     5.38555
_cell_length_b     11.33052
_cell_length_c     10.31381
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.74827
_cell_volume       611.32759
_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 0.60101 0.20203 0.00781 1.00000
  Pr2 Pr 0.39899 0.79797 0.50781 1.00000
  Nd1 Nd 0.37410 0.74821 0.00801 1.00000
  Nd2 Nd 0.72222 0.44444 0.82091 1.00000
  Nd3 Nd 0.50024 0.00047 0.75760 1.00000
  Nd4 Nd 0.27879 0.55758 0.69725 1.00000
  Nd5 Nd 0.00231 0.00462 0.50786 1.00000
  Nd6 Nd 0.62590 0.25179 0.50801 1.00000
  Nd7 Nd 0.27778 0.55556 0.32091 1.00000
  Nd8 Nd 0.49976 0.99953 0.25760 1.00000
  Nd9 Nd 0.72121 0.44242 0.19725 1.00000
  Nd10 Nd 0.99769 0.99538 0.00786 1.00000
  Ho1 Ho 0.88382 0.76764 0.75691 1.00000
  Ho2 Ho 0.11705 0.23410 0.75859 1.00000
  Ho3 Ho 0.11618 0.23236 0.25691 1.00000
  Ho4 Ho 0.88295 0.76590 0.25859 1.00000
  Sc1 Sc 0.78366 0.56732 0.50903 1.00000
  Sc2 Sc 0.21634 0.43268 0.00903 1.00000
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