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NdDyY5Tm2

Alexandria ALEX

Alex-ID: agm005146428 · 空间群: Cmc2_1 (#36)

基础信息

化学式
NdDyY5Tm2
Alex-ID
agm005146428
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
593.52
ų
晶胞参数 a
5.6245
Å
晶胞参数 b
10.4934
Å
晶胞参数 c
10.4380
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.55
°

组成

元素组成(原子分数)
组成信息
化学式
NdDyY5Tm2
Nd
2.00 · 11.1%
Dy
2.00 · 11.1%
Y
10.00 · 55.6%
Tm
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1664
eV/atom
形成能
0.1590
eV/atom
校正后总能量
-98.4067
eV
原始总能量
-98.4067
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0174
eV
费米能级态密度
31.0153
总磁矩
0.0004
μB

其他信息

原型 ID

ABC2D5_204_spg36

分解产物

Nd2DyY6 Dy5Tm Y5Tm DyTm5

计算时间

2023-01-26 02:35:37.983034

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: agm005146428).

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 agm005146428
data_agm005146428
_cell_length_a     5.62446
_cell_length_b     10.49344
_cell_length_c     10.43804
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.54524
_cell_volume       593.51697
_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 0.80389 0.60779 0.51548 1.00000
  Nd2 Nd 0.19611 0.39221 0.01548 1.00000
  Dy1 Dy 0.58770 0.17540 0.94720 1.00000
  Dy2 Dy 0.41230 0.82460 0.44720 1.00000
  Y1 Y 0.38964 0.77928 0.02610 1.00000
  Y2 Y 0.72283 0.44567 0.81627 1.00000
  Y3 Y 0.47765 0.95531 0.73742 1.00000
  Y4 Y 0.30132 0.60264 0.70513 1.00000
  Y5 Y 0.98422 0.96844 0.52216 1.00000
  Y6 Y 0.61036 0.22072 0.52610 1.00000
  Y7 Y 0.27717 0.55433 0.31627 1.00000
  Y8 Y 0.52235 0.04469 0.23742 1.00000
  Y9 Y 0.69868 0.39736 0.20513 1.00000
  Y10 Y 0.01578 0.03156 0.02216 1.00000
  Tm1 Tm 0.88752 0.77504 0.81948 1.00000
  Tm2 Tm 0.11135 0.22270 0.73473 1.00000
  Tm3 Tm 0.11248 0.22496 0.31948 1.00000
  Tm4 Tm 0.88865 0.77730 0.23473 1.00000
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