导航

HEAS Data Platform · 材料科学计算数据库

Tb3DyTm5

Alexandria ALEX

Alex-ID: agm005962250 · 空间群: Cmcm (#63)

基础信息

化学式
Tb3DyTm5
Alex-ID
agm005962250
元素数
3
位点数
18
空间群
Cmcm (#63)
晶系
orthorhombic
体积
562.39
ų
晶胞参数 a
9.1339
Å
晶胞参数 b
9.7697
Å
晶胞参数 c
7.1294
Å
α 角
90.00
°
β 角
90.00
°
γ 角
117.87
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3DyTm5
Tb
6.00 · 33.3%
Dy
2.00 · 11.1%
Tm
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1394
eV/atom
形成能
0.1328
eV/atom
校正后总能量
-79.3265
eV
原始总能量
-79.3265
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
22.6965
总磁矩
0.0001
μB

其他信息

原型 ID

AB3C5_392_spg63

分解产物

DyTm5 Tb5Dy TbTm5

计算时间

2023-08-05 21:27:29.267789

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: agm005962250).

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 agm005962250
data_agm005962250
_cell_length_a     9.13390
_cell_length_b     9.76974
_cell_length_c     7.12937
_cell_angle_alpha  90.00417
_cell_angle_beta   90.00004
_cell_angle_gamma  117.87278
_cell_volume       562.38807
_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 0.00000 0.00000 1.00000 1.00000
  Tb2 Tb 0.80964 0.61800 0.25007 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Tb4 Tb 0.19036 0.38200 0.74993 1.00000
  Tb5 Tb 0.80837 0.61798 0.75007 1.00000
  Tb6 Tb 0.19163 0.38202 0.24993 1.00000
  Dy1 Dy 0.69828 0.99998 0.75000 1.00000
  Dy2 Dy 0.30172 0.00002 0.25000 1.00000
  Tm1 Tm 0.34221 0.99998 0.75000 1.00000
  Tm2 Tm 0.52118 0.67773 0.99903 1.00000
  Tm3 Tm 0.84347 0.32231 0.99913 1.00000
  Tm4 Tm 0.47882 0.32227 0.00097 1.00000
  Tm5 Tm 0.52116 0.67772 0.50088 1.00000
  Tm6 Tm 0.65779 0.00002 0.25000 1.00000
  Tm7 Tm 0.15652 0.67769 0.49904 1.00000
  Tm8 Tm 0.84348 0.32231 0.50096 1.00000
  Tm9 Tm 0.47884 0.32228 0.49913 1.00000
  Tm10 Tm 0.15653 0.67769 0.00087 1.00000
获取直接链接