导航

HEAS Data Platform · 材料科学计算数据库

Tb4Y3Tm

Alexandria ALEX

Alex-ID: agm017016858 · 空间群: C2/m (#12)

基础信息

化学式
Tb4Y3Tm
Alex-ID
agm017016858
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
254.29
ų
晶胞参数 a
12.0447
Å
晶胞参数 b
12.0447
Å
晶胞参数 c
6.1834
Å
α 角
75.13
°
β 角
104.87
°
γ 角
162.93
°

组成

元素组成(原子分数)
组成信息
化学式
Tb4Y3Tm
Tb
4.00 · 50.0%
Y
3.00 · 37.5%
Tm
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0124
eV/atom
形成能
0.0070
eV/atom
校正后总能量
-42.3341
eV
原始总能量
-42.3341
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
9.9779
总磁矩
-0.0001
μB

其他信息

原型 ID

AB3C4_215_spg10

分解产物

Tb5Y Y5Tm YTm2

计算时间

2025-07-01 13:41:54

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: agm017016858).

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 agm017016858
data_agm017016858
_cell_length_a     12.04475
_cell_length_b     12.04475
_cell_length_c     6.18338
_cell_angle_alpha  75.12957
_cell_angle_beta   104.87043
_cell_angle_gamma  162.93071
_cell_volume       254.29146
_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 0.62463 0.37537 0.28970 1.00000
  Tb2 Tb 0.37537 0.62463 0.71030 1.00000
  Tb3 Tb 0.87592 0.12408 0.21173 1.00000
  Tb4 Tb 0.12408 0.87592 0.78827 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.25029 0.74971 0.25004 1.00000
  Y3 Y 0.74971 0.25029 0.74996 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
获取直接链接