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Nd2Y7Ho3

Alexandria ALEX

Alex-ID: agm005602292 · 空间群: Cmmm (#65)

基础信息

化学式
Nd2Y7Ho3
Alex-ID
agm005602292
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
399.25
ų
晶胞参数 a
3.6090
Å
晶胞参数 b
5.8495
Å
晶胞参数 c
19.1372
Å
α 角
98.79
°
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
Nd2Y7Ho3
Nd
2.00 · 16.7%
Y
7.00 · 58.3%
Ho
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.1619
eV/atom
形成能
0.1556
eV/atom
校正后总能量
-66.6550
eV
原始总能量
-66.6550
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0143
eV
费米能级态密度
21.1787
总磁矩
0.0265
μB

其他信息

原型 ID

A2B3C7_118_spg65

分解产物

NdY2 Nd2Ho7 Y5Ho

计算时间

2023-06-13 18:36:35.095515

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: agm005602292).

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 agm005602292
data_agm005602292
_cell_length_a     3.60896
_cell_length_b     5.84945
_cell_length_c     19.13723
_cell_angle_alpha  98.79079
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       399.24973
_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 0.00000 0.82475 0.64951 1.00000
  Nd2 Nd 0.00000 0.17525 0.35049 1.00000
  Y1 Y 0.00000 0.42824 0.85647 1.00000
  Y2 Y 0.00000 0.72838 0.45675 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Y4 Y 0.00000 0.57176 0.14353 1.00000
  Y5 Y 0.50000 0.08859 0.17718 1.00000
  Y6 Y 0.50000 0.91141 0.82282 1.00000
  Y7 Y 0.00000 0.27162 0.54325 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.50000 0.64870 0.29739 1.00000
  Ho3 Ho 0.50000 0.35130 0.70261 1.00000
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