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Tb4SmDy2Sc

Alexandria ALEX

Alex-ID: agm004863243 · 空间群: P2/m (#10)

基础信息

化学式
Tb4SmDy2Sc
Alex-ID
agm004863243
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
248.43
ų
晶胞参数 a
3.5372
Å
晶胞参数 b
6.1002
Å
晶胞参数 c
11.6936
Å
α 角
79.92
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb4SmDy2Sc
Tb
4.00 · 50.0%
Sm
1.00 · 12.5%
Dy
2.00 · 25.0%
Sc
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0504
eV/atom
形成能
0.0346
eV/atom
校正后总能量
-38.5150
eV
原始总能量
-38.5150
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0220
eV
费米能级态密度
11.6115
总磁矩
-0.0002
μB

其他信息

原型 ID

ABC2D4_449_spg10

分解产物

Tb5Sm Tb Tb(SmDy3)2 Sc

计算时间

2022-07-20 09:24:24.601461

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: agm004863243).

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

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样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm004863243
data_agm004863243
_cell_length_a     3.53717
_cell_length_b     6.10024
_cell_length_c     11.69364
_cell_angle_alpha  79.91883
_cell_angle_beta   89.99971
_cell_angle_gamma  89.99981
_cell_volume       248.42533
_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 0.74650 0.75681 1.00000
  Tb2 Tb 1.00000 0.25351 0.24319 1.00000
  Tb3 Tb 0.50000 0.74990 0.24613 1.00000
  Tb4 Tb 0.50000 0.25010 0.75387 1.00000
  Sm1 Sm 0.00000 0.49999 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 1.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 1.00000 1.00000
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