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Nd3Sm2YEr6

Alexandria ALEX

Alex-ID: agm024684368 · 空间群: P-31m (#162)

Alexandria Database API

基础信息

化学式
Nd3Sm2YEr6
Alex-ID
agm024684368
元素数
4
位点数
12
空间群
P-31m (#162)
晶系
trigonal
体积
386.28
ų
晶胞参数 a
6.2178
Å
晶胞参数 b
6.2178
Å
晶胞参数 c
11.5371
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Nd3Sm2YEr6
Nd
3.00 · 25.0%
Sm
2.00 · 16.7%
Y
1.00 · 8.3%
Er
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0078
eV/atom
形成能
0.0022
eV/atom
校正后总能量
-57.5783
eV
原始总能量
-57.5783
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
15.1285
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_338_spg12

分解产物

Nd4SmY Nd(SmEr3)2 NdYEr Nd2SmEr6

计算时间

2024-12-12 10:45:25

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: agm024684368).

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 agm024684368
data_agm024684368
_cell_length_a     6.21784
_cell_length_b     6.21784
_cell_length_c     11.53707
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       386.28308
_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 0.66667 0.33333 0.50000 1.00000
  Nd2 Nd 0.33333 0.66667 0.50000 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.33333 0.66667 0.00000 1.00000
  Sm2 Sm 0.66667 0.33333 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.33402 0.00000 0.24862 1.00000
  Er2 Er 0.33402 0.33402 0.75138 1.00000
  Er3 Er 0.66598 0.00000 0.75138 1.00000
  Er4 Er 0.00000 0.33402 0.24862 1.00000
  Er5 Er 0.66598 0.66598 0.24862 1.00000
  Er6 Er 0.00000 0.66598 0.75138 1.00000
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