导航

HEAS Data Platform · 材料科学计算数据库

Nd3(HoEr)4

Alexandria ALEX

Alex-ID: agm005698068 · 空间群: Immm (#71)

基础信息

化学式
Nd3(HoEr)4
Alex-ID
agm005698068
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
364.07
ų
晶胞参数 a
3.5307
Å
晶胞参数 b
11.1962
Å
晶胞参数 c
10.9214
Å
α 角
120.84
°
β 角
99.30
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Nd3(HoEr)4
Nd
3.00 · 27.3%
Ho
4.00 · 36.4%
Er
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1777
eV/atom
形成能
0.1726
eV/atom
校正后总能量
-48.9843
eV
原始总能量
-48.9843
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
14.7153
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_71_spg71

分解产物

Nd3(Ho2Er)2 HoEr5 Nd3(HoEr2)2

计算时间

2023-06-29 23:25:20.892488

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: agm005698068).

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 agm005698068
data_agm005698068
_cell_length_a     3.53072
_cell_length_b     11.19625
_cell_length_c     10.92138
_cell_angle_alpha  120.83626
_cell_angle_beta   99.30180
_cell_angle_gamma  89.99996
_cell_volume       364.07268
_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 0.89010 0.89010 0.78021 1.00000
  Nd2 Nd 0.10990 0.10990 0.21979 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Ho1 Ho 0.78242 0.28242 0.56485 1.00000
  Ho2 Ho 0.21758 0.71758 0.43515 1.00000
  Ho3 Ho 0.50000 0.79027 1.00000 1.00000
  Ho4 Ho 0.50000 0.20973 0.00000 1.00000
  Er1 Er 0.67219 0.42815 0.34436 1.00000
  Er2 Er 0.32781 0.08378 0.65564 1.00000
  Er3 Er 0.32781 0.57185 0.65564 1.00000
  Er4 Er 0.67219 0.91622 0.34436 1.00000
获取直接链接