导航

HEAS Data Platform · 材料科学计算数据库

Pr2Nd5SmTh

Alexandria ALEX

Alex-ID: agm005165409 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Pr2Nd5SmTh
Alex-ID
agm005165409
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
640.56
ų
晶胞参数 a
5.7906
Å
晶胞参数 b
10.7550
Å
晶胞参数 c
10.6798
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.62
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2Nd5SmTh
Pr
4.00 · 22.2%
Nd
10.00 · 55.6%
Sm
2.00 · 11.1%
Th
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1537
eV/atom
形成能
0.1520
eV/atom
校正后总能量
-88.4155
eV
原始总能量
-88.4155
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0102
eV
费米能级态密度
25.2010
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC2D5_204_spg36

分解产物

PrSm4 PrNd2 Nd SmTh4

计算时间

2023-01-17 21:44:43.106534

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: agm005165409).

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 agm005165409
data_agm005165409
_cell_length_a     5.79060
_cell_length_b     10.75498
_cell_length_c     10.67975
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.61701
_cell_volume       640.55726
_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 0.88392 0.76784 0.81802 1.00000
  Pr2 Pr 0.11608 0.23216 0.73088 1.00000
  Pr3 Pr 0.11608 0.23216 0.31802 1.00000
  Pr4 Pr 0.88392 0.76784 0.23088 1.00000
  Nd1 Nd 0.38741 0.77481 0.02491 1.00000
  Nd2 Nd 0.72423 0.44846 0.81594 1.00000
  Nd3 Nd 0.48071 0.96141 0.74242 1.00000
  Nd4 Nd 0.29481 0.58961 0.70472 1.00000
  Nd5 Nd 0.98409 0.96817 0.52033 1.00000
  Nd6 Nd 0.61259 0.22519 0.52491 1.00000
  Nd7 Nd 0.27577 0.55154 0.31594 1.00000
  Nd8 Nd 0.51929 0.03859 0.24242 1.00000
  Nd9 Nd 0.70519 0.41039 0.20472 1.00000
  Nd10 Nd 0.01591 0.03183 0.02033 1.00000
  Sm1 Sm 0.59259 0.18519 0.95436 1.00000
  Sm2 Sm 0.40741 0.81481 0.45436 1.00000
  Th1 Th 0.80061 0.60123 0.51238 1.00000
  Th2 Th 0.19939 0.39877 0.01238 1.00000
获取直接链接