导航

HEAS Data Platform · 材料科学计算数据库

Tb2Sm2Er2Mg

Alexandria ALEX

Alex-ID: agm017409674 · 空间群: I4/mmm (#139)

基础信息

化学式
Tb2Sm2Er2Mg
Alex-ID
agm017409674
元素数
4
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
215.97
ų
晶胞参数 a
16.9487
Å
晶胞参数 b
16.9487
Å
晶胞参数 c
16.9487
Å
α 角
167.84
°
β 角
167.84
°
γ 角
17.23
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2Sm2Er2Mg
Tb
2.00 · 28.6%
Sm
2.00 · 28.6%
Er
2.00 · 28.6%
Mg
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0263
eV/atom
形成能
-0.0057
eV/atom
校正后总能量
-29.4718
eV
原始总能量
-29.4718
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
9.4931
总磁矩
-0.0156
μB

其他信息

原型 ID

AB2C2D2_117_spg119

分解产物

Tb(SmEr3)2 TbSm5Mg6 Tb4SmEr Sm

计算时间

2025-04-22 20:11:20

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: agm017409674).

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 agm017409674
data_agm017409674
_cell_length_a     16.94866
_cell_length_b     16.94866
_cell_length_c     16.94866
_cell_angle_alpha  167.84123
_cell_angle_beta   167.84123
_cell_angle_gamma  17.22767
_cell_volume       215.96500
_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 0.56452 0.56452 0.00000 1.00000
  Tb2 Tb 0.43548 0.43548 0.00000 1.00000
  Sm1 Sm 0.71184 0.71184 0.00000 1.00000
  Sm2 Sm 0.28816 0.28816 0.00000 1.00000
  Er1 Er 0.86341 0.86341 0.00000 1.00000
  Er2 Er 0.13659 0.13659 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
获取直接链接