导航

HEAS Data Platform · 材料科学计算数据库

Tb5PrDy2Tm

Alexandria ALEX

Alex-ID: agm005148175 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
Tb5PrDy2Tm
Alex-ID
agm005148175
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
595.24
ų
晶胞参数 a
9.0804
Å
晶胞参数 b
9.0804
Å
晶胞参数 c
9.6614
Å
α 角
118.03
°
β 角
118.03
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tb5PrDy2Tm
Tb
10.00 · 55.6%
Pr
2.00 · 11.1%
Dy
4.00 · 22.2%
Tm
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.3037
eV/atom
形成能
0.2974
eV/atom
校正后总能量
-77.8957
eV
原始总能量
-77.8957
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
25.0266
总磁矩
-0.0010
μB

其他信息

原型 ID

ABC2D5_275_spg140

分解产物

TbDy5 Tb5Dy Tb2Pr3Dy DyTm5

计算时间

2023-01-19 13:54:29.757971

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: agm005148175).

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 agm005148175
data_agm005148175
_cell_length_a     9.08038
_cell_length_b     9.08038
_cell_length_c     9.66138
_cell_angle_alpha  118.02988
_cell_angle_beta   118.02988
_cell_angle_gamma  90.00000
_cell_volume       595.23909
_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 0.92652 0.42652 0.26138 1.00000
  Tb2 Tb 0.66514 0.16514 0.73862 1.00000
  Tb3 Tb 0.07348 0.57348 0.73862 1.00000
  Tb4 Tb 0.16514 0.07348 0.73862 1.00000
  Tb5 Tb 0.57348 0.66514 0.73862 1.00000
  Tb6 Tb 0.83486 0.92652 0.26138 1.00000
  Tb7 Tb 0.42652 0.33486 0.26138 1.00000
  Tb8 Tb 0.33486 0.83486 0.26138 1.00000
  Tb9 Tb 0.50000 0.50000 0.00000 1.00000
  Tb10 Tb 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.25000 0.25000 0.50000 1.00000
  Pr2 Pr 0.75000 0.75000 0.50000 1.00000
  Dy1 Dy 0.11098 0.38902 0.00000 1.00000
  Dy2 Dy 0.61098 0.11098 0.00000 1.00000
  Dy3 Dy 0.38902 0.88902 1.00000 1.00000
  Dy4 Dy 0.88902 0.61098 0.00000 1.00000
  Tm1 Tm 0.25000 0.75000 0.50000 1.00000
  Tm2 Tm 0.75000 0.25000 0.50000 1.00000
获取直接链接