导航

HEAS Data Platform · 材料科学计算数据库

Nd(Y2Tm)6

Alexandria ALEX

Alex-ID: agm003688872 · 空间群: R-3 (#148)

基础信息

化学式
Nd(Y2Tm)6
Alex-ID
agm003688872
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
619.11
ų
晶胞参数 a
8.5284
Å
晶胞参数 b
8.5284
Å
晶胞参数 c
8.5284
Å
α 角
87.92
°
β 角
87.92
°
γ 角
87.92
°

组成

元素组成(原子分数)
组成信息
化学式
Nd(Y2Tm)6
Nd
1.00 · 5.3%
Y
12.00 · 63.2%
Tm
6.00 · 31.6%

能量与稳定性

凸包上方能量
0.1596
eV/atom
形成能
0.1521
eV/atom
校正后总能量
-106.2678
eV
原始总能量
-106.2678
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
34.8995
总磁矩
0.0001
μB

其他信息

原型 ID

AB6C12_24_spg148

分解产物

Y5Tm NdY2 YTm2

计算时间

2022-04-13 08:28:11.059701

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: agm003688872).

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 agm003688872
data_agm003688872
_cell_length_a     8.52844
_cell_length_b     8.52844
_cell_length_c     8.52844
_cell_angle_alpha  87.91782
_cell_angle_beta   87.91782
_cell_angle_gamma  87.91782
_cell_volume       619.11056
_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
  Y1 Y 0.77652 0.54338 0.43542 1.00000
  Y2 Y 0.43542 0.77652 0.54338 1.00000
  Y3 Y 0.54338 0.43542 0.77652 1.00000
  Y4 Y 0.22348 0.45662 0.56458 1.00000
  Y5 Y 0.56458 0.22348 0.45662 1.00000
  Y6 Y 0.45662 0.56458 0.22348 1.00000
  Y7 Y 0.00884 0.20419 0.35927 1.00000
  Y8 Y 0.79581 0.64073 0.99116 1.00000
  Y9 Y 0.64073 0.99116 0.79581 1.00000
  Y10 Y 0.99116 0.79581 0.64073 1.00000
  Y11 Y 0.20419 0.35927 0.00884 1.00000
  Y12 Y 0.35927 0.00884 0.20419 1.00000
  Tm1 Tm 0.74488 0.90631 0.30909 1.00000
  Tm2 Tm 0.69091 0.25512 0.09369 1.00000
  Tm3 Tm 0.09369 0.69091 0.25512 1.00000
  Tm4 Tm 0.25512 0.09369 0.69091 1.00000
  Tm5 Tm 0.30909 0.74488 0.90631 1.00000
  Tm6 Tm 0.90631 0.30909 0.74488 1.00000
获取直接链接