导航

HEAS Data Platform · 材料科学计算数据库

Tb4Nd3Y2

Alexandria ALEX

Alex-ID: agm027831716 · 空间群: C2/m (#12)

基础信息

化学式
Tb4Nd3Y2
Alex-ID
agm027831716
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
298.21
ų
晶胞参数 a
9.6161
Å
晶胞参数 b
9.6161
Å
晶胞参数 c
9.6515
Å
α 角
64.80
°
β 角
64.80
°
γ 角
21.77
°

组成

元素组成(原子分数)
组成信息
化学式
Tb4Nd3Y2
Tb
4.00 · 44.4%
Nd
3.00 · 33.3%
Y
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0013
eV/atom
形成能
-0.0047
eV/atom
校正后总能量
-45.8149
eV
原始总能量
-45.8149
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
11.3556
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_453_spg12

分解产物

Tb5Y Tb5Nd3 NdY2

计算时间

2024-11-09 07:20:51.552738

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: agm027831716).

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 agm027831716
data_agm027831716
_cell_length_a     9.61610
_cell_length_b     9.61610
_cell_length_c     9.65155
_cell_angle_alpha  64.79762
_cell_angle_beta   64.79762
_cell_angle_gamma  21.76551
_cell_volume       298.20643
_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
  Tb1 Tb 0.18533 0.18533 0.66386 1.00000
  Tb2 Tb 0.81467 0.81467 0.33614 1.00000
  Tb3 Tb 0.48118 0.48118 0.33552 1.00000
  Tb4 Tb 0.51882 0.51882 0.66448 1.00000
  Nd1 Nd 0.66674 0.66674 0.99882 1.00000
  Nd2 Nd 0.33326 0.33326 0.00118 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.14745 0.14745 0.33607 1.00000
  Y2 Y 0.85255 0.85255 0.66393 1.00000
获取直接链接