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NdErSb

Alexandria ALEX

Alex-ID: agm005665406 · 空间群: I4/mmm (#139)

基础信息

化学式
NdErSb
Alex-ID
agm005665406
元素数
3
位点数
6
空间群
I4/mmm (#139)
晶系
tetragonal
体积
176.39
ų
晶胞参数 a
4.5399
Å
晶胞参数 b
4.5400
Å
晶胞参数 c
9.1402
Å
α 角
104.38
°
β 角
104.38
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NdErSb
Nd
2.00 · 33.3%
Er
2.00 · 33.3%
Sb
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0120
eV/atom
形成能
-0.8211
eV/atom
校正后总能量
-31.8416
eV
原始总能量
-31.8416
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0071
eV
费米能级态密度
8.7976
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_27_spg139

分解产物

NdErSb

计算时间

2023-06-18 08:52:14.734310

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: agm005665406).

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 agm005665406
data_agm005665406
_cell_length_a     4.53992
_cell_length_b     4.53997
_cell_length_c     9.14020
_cell_angle_alpha  104.38000
_cell_angle_beta   104.37984
_cell_angle_gamma  90.00000
_cell_volume       176.38783
_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 0.17715 0.17715 0.35429 1.00000
  Nd2 Nd 0.82285 0.82285 0.64571 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.36765 0.36765 0.73530 1.00000
  Sb2 Sb 0.63235 0.63235 0.26470 1.00000
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