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Nd3(YTm)4

Alexandria ALEX

Alex-ID: agm005694039 · 空间群: Immm (#71)

基础信息

化学式
Nd3(YTm)4
Alex-ID
agm005694039
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
354.09
ų
晶胞参数 a
3.5756
Å
晶胞参数 b
5.0357
Å
晶胞参数 c
19.9055
Å
α 角
97.26
°
β 角
95.15
°
γ 角
90.01
°

组成

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

能量与稳定性

凸包上方能量
0.0315
eV/atom
形成能
0.0247
eV/atom
校正后总能量
-57.7842
eV
原始总能量
-57.7842
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
14.0835
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_55_spg71

分解产物

NdY2 YTm2 Nd

计算时间

2023-07-02 02:19:12.862477

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: agm005694039).

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 agm005694039
data_agm005694039
_cell_length_a     3.57564
_cell_length_b     5.03574
_cell_length_c     19.90553
_cell_angle_alpha  97.25946
_cell_angle_beta   95.15221
_cell_angle_gamma  90.00663
_cell_volume       354.08578
_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 0.63692 0.63649 0.27405 1.00000
  Nd2 Nd 0.36304 0.36353 0.72593 1.00000
  Nd3 Nd 0.00001 0.00001 0.99999 1.00000
  Y1 Y 0.54646 0.54599 0.09277 1.00000
  Y2 Y 0.45354 0.45402 0.90720 1.00000
  Y3 Y 0.81702 0.81711 0.63346 1.00000
  Y4 Y 0.18294 0.18295 0.36659 1.00000
  Tm1 Tm 0.09141 0.09078 0.18257 1.00000
  Tm2 Tm 0.27218 0.27222 0.54418 1.00000
  Tm3 Tm 0.72776 0.72783 0.45587 1.00000
  Tm4 Tm 0.90858 0.90924 0.81739 1.00000
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