导航

HEAS Data Platform · 材料科学计算数据库

NdHo2Er5

Alexandria ALEX

Alex-ID: agm015705462 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式
NdHo2Er5
Alex-ID
agm015705462
元素数
3
位点数
32
空间群
Pbam (#55)
晶系
orthorhombic
体积
993.88
ų
晶胞参数 a
7.0976
Å
晶胞参数 b
11.4203
Å
晶胞参数 c
12.2615
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
NdHo2Er5
Nd
4.00 · 12.5%
Ho
8.00 · 25.0%
Er
20.00 · 62.5%

能量与稳定性

凸包上方能量
0.0095
eV/atom
形成能
0.0040
eV/atom
校正后总能量
-146.8475
eV
原始总能量
-146.8475
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0050
eV
费米能级态密度
43.1072
总磁矩
-0.0005
μB

其他信息

原型 ID

AB2C5_256_spg55

分解产物

Nd3(Ho2Er)2 HoEr5 Nd3(HoEr2)2

计算时间

2025-02-07 11:13:56

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: agm015705462).

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 agm015705462
data_agm015705462
_cell_length_a     7.09760
_cell_length_b     11.42031
_cell_length_c     12.26148
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       993.87676
_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 0.00000 0.49983 0.74991 1.00000
  Nd2 Nd 0.00000 0.50017 0.25009 1.00000
  Nd3 Nd 0.00000 0.00017 0.24991 1.00000
  Nd4 Nd 0.00000 0.99983 0.75009 1.00000
  Ho1 Ho 0.50000 0.99990 0.75029 1.00000
  Ho2 Ho 0.50000 0.00010 0.24971 1.00000
  Ho3 Ho 0.50000 0.50010 0.25029 1.00000
  Ho4 Ho 0.50000 0.49990 0.74971 1.00000
  Ho5 Ho 0.25146 0.00000 0.50000 1.00000
  Ho6 Ho 0.74854 0.50000 0.00000 1.00000
  Ho7 Ho 0.74854 0.00000 0.50000 1.00000
  Ho8 Ho 0.25146 0.50000 0.00000 1.00000
  Er1 Er 0.25218 0.24989 0.66658 1.00000
  Er2 Er 0.25218 0.75011 0.33342 1.00000
  Er3 Er 0.74782 0.25011 0.16658 1.00000
  Er4 Er 0.74782 0.74989 0.83342 1.00000
  Er5 Er 0.74782 0.75011 0.33342 1.00000
  Er6 Er 0.74782 0.24989 0.66658 1.00000
  Er7 Er 0.25218 0.74989 0.83342 1.00000
  Er8 Er 0.25218 0.25011 0.16658 1.00000
  Er9 Er 0.00000 0.24979 0.91746 1.00000
  Er10 Er 0.00000 0.75021 0.08254 1.00000
  Er11 Er 0.00000 0.25021 0.41746 1.00000
  Er12 Er 0.00000 0.74979 0.58254 1.00000
  Er13 Er 0.50000 0.24981 0.91624 1.00000
  Er14 Er 0.50000 0.75019 0.08376 1.00000
  Er15 Er 0.50000 0.25019 0.41624 1.00000
  Er16 Er 0.50000 0.74981 0.58376 1.00000
  Er17 Er 0.25141 0.00000 0.00000 1.00000
  Er18 Er 0.74859 0.50000 0.50000 1.00000
  Er19 Er 0.74859 0.00000 0.00000 1.00000
  Er20 Er 0.25141 0.50000 0.50000 1.00000
获取直接链接