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Nd4Y8Tm3

Alexandria ALEX

Alex-ID: agm005705384 · 空间群: R-3m (#166)

基础信息

化学式
Nd4Y8Tm3
Alex-ID
agm005705384
元素数
3
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
500.57
ų
晶胞参数 a
6.9861
Å
晶胞参数 b
6.9861
Å
晶胞参数 c
12.5109
Å
α 角
73.79
°
β 角
73.79
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Nd4Y8Tm3
Nd
4.00 · 26.7%
Y
8.00 · 53.3%
Tm
3.00 · 20.0%

能量与稳定性

凸包上方能量
0.1339
eV/atom
形成能
0.1256
eV/atom
校正后总能量
-82.3243
eV
原始总能量
-82.3243
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
23.3370
总磁矩
0.0004
μB

其他信息

原型 ID

A3B4C8_75_spg166

分解产物

NdY2 YTm2 Nd

计算时间

2023-06-29 19:25:06.747485

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: agm005705384).

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 agm005705384
data_agm005705384
_cell_length_a     6.98615
_cell_length_b     6.98615
_cell_length_c     12.51094
_cell_angle_alpha  73.78731
_cell_angle_beta   73.78731
_cell_angle_gamma  59.99998
_cell_volume       500.56991
_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 0.00000 0.00000 1.00000
  Nd2 Nd 0.33610 0.33610 0.99171 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Nd4 Nd 0.66390 0.66390 0.00829 1.00000
  Y1 Y 0.24432 0.24432 0.26705 1.00000
  Y2 Y 0.24690 0.74986 0.25338 1.00000
  Y3 Y 0.74986 0.74986 0.25338 1.00000
  Y4 Y 0.74986 0.24690 0.25338 1.00000
  Y5 Y 0.75568 0.75568 0.73295 1.00000
  Y6 Y 0.75310 0.25014 0.74662 1.00000
  Y7 Y 0.25014 0.25014 0.74662 1.00000
  Y8 Y 0.25014 0.75310 0.74662 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Tm3 Tm 0.00000 0.50000 0.50000 1.00000
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