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Nd2Y2Ho3

Alexandria ALEX

Alex-ID: agm009809745 · 空间群: C2/m (#12)

基础信息

化学式
Nd2Y2Ho3
Alex-ID
agm009809745
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
227.59
ų
晶胞参数 a
8.0145
Å
晶胞参数 b
8.0145
Å
晶胞参数 c
8.7715
Å
α 角
68.73
°
β 角
111.27
°
γ 角
154.20
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2Y2Ho3
Nd
2.00 · 28.6%
Y
2.00 · 28.6%
Ho
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.0280
eV/atom
形成能
0.0218
eV/atom
校正后总能量
-36.0539
eV
原始总能量
-36.0539
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
10.6766
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_1706_spg12

分解产物

Nd3(Y2Ho)2 NdY2 Nd2Ho7

计算时间

2025-05-31 18:29:34

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: agm009809745).

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 agm009809745
data_agm009809745
_cell_length_a     8.01452
_cell_length_b     8.01452
_cell_length_c     8.77151
_cell_angle_alpha  68.72585
_cell_angle_beta   111.27415
_cell_angle_gamma  154.20097
_cell_volume       227.58789
_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 0.85767 0.14233 0.57487 1.00000
  Nd2 Nd 0.14233 0.85767 0.42513 1.00000
  Y1 Y 0.57317 0.42683 0.71820 1.00000
  Y2 Y 0.42683 0.57317 0.28180 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.71360 0.28640 0.13943 1.00000
  Ho3 Ho 0.28640 0.71360 0.86057 1.00000
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