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Nd3(YHo)4

Alexandria ALEX

Alex-ID: agm008935074 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Nd3(YHo)4
Alex-ID
agm008935074
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
357.78
ų
晶胞参数 a
6.2013
Å
晶胞参数 b
6.2013
Å
晶胞参数 c
16.7978
Å
α 角
90.02
°
β 角
90.02
°
γ 角
33.63
°

组成

元素组成（原子分数）
组成信息
化学式
Nd3(YHo)4
Nd
3.00 · 27.3%
Y
4.00 · 36.4%
Ho
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0261
eV/atom
形成能
0.0196
eV/atom
校正后总能量
-58.2676
eV
原始总能量
-58.2676
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
15.1363
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_54_spg12

分解产物

NdY2 Nd2Ho7 Y5Ho

计算时间

2024-05-13 10:27:36.686139

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: agm008935074).

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 agm008935074
data_agm008935074
_cell_length_a     6.20130
_cell_length_b     6.20130
_cell_length_c     16.79781
_cell_angle_alpha  90.01992
_cell_angle_beta   90.01992
_cell_angle_gamma  33.63157
_cell_volume       357.77607
_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 0.18128 0.18128 0.77465 1.00000
  Nd2 Nd 0.81872 0.81872 0.22535 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.72871 0.72871 0.59164 1.00000
  Y2 Y 0.27129 0.27129 0.40836 1.00000
  Y3 Y 0.09001 0.09001 0.13483 1.00000
  Y4 Y 0.90999 0.90999 0.86517 1.00000
  Ho1 Ho 0.45445 0.45445 0.68272 1.00000
  Ho2 Ho 0.36323 0.36323 0.04478 1.00000
  Ho3 Ho 0.63677 0.63677 0.95522 1.00000
  Ho4 Ho 0.54555 0.54555 0.31728 1.00000
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