导航

HEAS Data Platform · 材料科学计算数据库

Nd5(SmDy)2

Alexandria ALEX

Alex-ID: agm009257948 · 空间群: C2/m (#12)

基础信息

化学式
Nd5(SmDy)2
Alex-ID
agm009257948
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
306.55
ų
晶胞参数 a
8.1250
Å
晶胞参数 b
8.1250
Å
晶胞参数 c
8.1504
Å
α 角
72.48
°
β 角
72.48
°
γ 角
36.93
°

组成

元素组成(原子分数)
组成信息
化学式
Nd5(SmDy)2
Nd
5.00 · 55.6%
Sm
2.00 · 22.2%
Dy
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0226
eV/atom
形成能
0.0205
eV/atom
校正后总能量
-42.3322
eV
原始总能量
-42.3322
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
13.6613
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_977_spg12

分解产物

Nd3Sm5 NdSm3Dy4 Nd

计算时间

2024-05-04 13:58:52.629109

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: agm009257948).

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 agm009257948
data_agm009257948
_cell_length_a     8.12496
_cell_length_b     8.12496
_cell_length_c     8.15044
_cell_angle_alpha  72.47761
_cell_angle_beta   72.47761
_cell_angle_gamma  36.92781
_cell_volume       306.54821
_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
  Nd1 Nd 0.33382 0.33382 0.50084 1.00000
  Nd2 Nd 0.66618 0.66618 0.49916 1.00000
  Nd3 Nd 0.22216 0.22216 0.16519 1.00000
  Nd4 Nd 0.77784 0.77784 0.83481 1.00000
  Nd5 Nd 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.10982 0.10982 0.83408 1.00000
  Sm2 Sm 0.89018 0.89018 0.16592 1.00000
  Dy1 Dy 0.44488 0.44488 0.83603 1.00000
  Dy2 Dy 0.55512 0.55512 0.16397 1.00000
获取直接链接