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Nd6ErSc2

Alexandria ALEX

Alex-ID: agm005656385 · 空间群: P2/m (#10)

基础信息

化学式
Nd6ErSc2
Alex-ID
agm005656385
元素数
3
位点数
9
空间群
P2/m (#10)
晶系
monoclinic
体积
290.50
ų
晶胞参数 a
3.5408
Å
晶胞参数 b
8.7117
Å
晶胞参数 c
11.5209
Å
α 角
54.83
°
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
Nd6ErSc2
Nd
6.00 · 66.7%
Er
1.00 · 11.1%
Sc
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0842
eV/atom
形成能
0.0835
eV/atom
校正后总能量
-45.1088
eV
原始总能量
-45.1088
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
14.5161
总磁矩
0.0002
μB

其他信息

原型 ID

AB2C6_1797_spg2

分解产物

Nd NdEr2 Sc

计算时间

2023-07-09 11:27:36.727250

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: agm005656385).

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 agm005656385
data_agm005656385
_cell_length_a     3.54076
_cell_length_b     8.71175
_cell_length_c     11.52088
_cell_angle_alpha  54.83109
_cell_angle_beta   89.99924
_cell_angle_gamma  89.99980
_cell_volume       290.50467
_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 0.99998 0.53565 0.11774 1.00000
  Nd2 Nd 0.99999 0.79571 0.52159 1.00000
  Nd3 Nd 0.00002 0.46435 0.88226 1.00000
  Nd4 Nd 0.49998 0.66930 0.31495 1.00000
  Nd5 Nd 0.00001 0.20429 0.47841 1.00000
  Nd6 Nd 0.50002 0.33070 0.68505 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.13264 0.20444 1.00000
  Sc2 Sc 0.50000 0.86736 0.79556 1.00000
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