导航

HEAS Data Platform · 材料科学计算数据库

NdY2ErAg4

Alexandria ALEX

Alex-ID: agm033779955 · 空间群: P4/mmm (#123)

基础信息

化学式
NdY2ErAg4
Alex-ID
agm033779955
元素数
4
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
196.85
ų
晶胞参数 a
5.1761
Å
晶胞参数 b
5.1761
Å
晶胞参数 c
7.3476
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
NdY2ErAg4
Nd
1.00 · 12.5%
Y
2.00 · 25.0%
Er
1.00 · 12.5%
Ag
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0100
eV/atom
形成能
-0.3061
eV/atom
校正后总能量
-36.1152
eV
原始总能量
-36.1151
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0163
eV
费米能级态密度
5.4357
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC2D4_85_spg111

分解产物

NdErAg2 NdY4Ag5 Y4ErAg5

计算时间

2025-02-28 21:40:43

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: agm033779955).

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 agm033779955
data_agm033779955
_cell_length_a     5.17606
_cell_length_b     5.17606
_cell_length_c     7.34763
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.85483
_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 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.00000 0.76152 1.00000
  Ag2 Ag 0.50000 0.00000 0.23848 1.00000
  Ag3 Ag 0.00000 0.50000 0.23848 1.00000
  Ag4 Ag 0.00000 0.50000 0.76152 1.00000
获取直接链接