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Nd10Y4Tm

Alexandria ALEX

Alex-ID: agm005996967 · 空间群: I4/m (#87)

基础信息

化学式
Nd10Y4Tm
Alex-ID
agm005996967
元素数
3
位点数
15
空间群
I4/m (#87)
晶系
tetragonal
体积
515.91
ų
晶胞参数 a
10.3470
Å
晶胞参数 b
8.7536
Å
晶胞参数 c
8.7536
Å
α 角
69.56
°
β 角
53.77
°
γ 角
53.77
°

组成

元素组成(原子分数)
组成信息
化学式
Nd10Y4Tm
Nd
10.00 · 66.7%
Y
4.00 · 26.7%
Tm
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.3194
eV/atom
形成能
0.3155
eV/atom
校正后总能量
-73.3155
eV
原始总能量
-73.3155
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
20.3124
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C10_62_spg87

分解产物

NdY2 YTm2 Nd

计算时间

2023-08-08 20:50:44.821266

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: agm005996967).

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 agm005996967
data_agm005996967
_cell_length_a     10.34696
_cell_length_b     8.75365
_cell_length_c     8.75365
_cell_angle_alpha  69.55603
_cell_angle_beta   53.77138
_cell_angle_gamma  53.77138
_cell_volume       515.91447
_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 0.25000 0.50000 0.50000 1.00000
  Nd2 Nd 0.54848 0.32334 0.90307 1.00000
  Nd3 Nd 0.12818 0.09693 0.32334 1.00000
  Nd4 Nd 0.54845 0.90307 0.67666 1.00000
  Nd5 Nd 0.77489 0.67666 0.09693 1.00000
  Nd6 Nd 0.45152 0.67666 0.09693 1.00000
  Nd7 Nd 0.75000 0.50000 0.50000 1.00000
  Nd8 Nd 0.22511 0.32334 0.90307 1.00000
  Nd9 Nd 0.45155 0.09693 0.32334 1.00000
  Nd10 Nd 0.87182 0.90307 0.67666 1.00000
  Y1 Y 0.32642 0.73276 0.61440 1.00000
  Y2 Y 0.94082 0.38560 0.73276 1.00000
  Y3 Y 0.05918 0.61440 0.26724 1.00000
  Y4 Y 0.67358 0.26724 0.38560 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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