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Sm3Dy8Tm3

Alexandria ALEX

Alex-ID: agm005693049 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Sm3Dy8Tm3
Alex-ID
agm005693049
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
450.24
ų
晶胞参数 a
5.6154
Å
晶胞参数 b
9.6105
Å
晶胞参数 c
9.6105
Å
α 角
101.70
°
β 角
73.01
°
γ 角
73.01
°

组成

元素组成（原子分数）
组成信息
化学式
Sm3Dy8Tm3
Sm
3.00 · 21.4%
Dy
8.00 · 57.1%
Tm
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.1169
eV/atom
形成能
0.1117
eV/atom
校正后总能量
-62.8505
eV
原始总能量
-62.8505
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0243
eV
费米能级态密度
21.8802
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_31_spg71

分解产物

DyTm5 Sm3Dy5 SmDy5

计算时间

2023-06-29 11:09:33.473033

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: agm005693049).

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 agm005693049
data_agm005693049
_cell_length_a     5.61539
_cell_length_b     9.61055
_cell_length_c     9.61053
_cell_angle_alpha  101.69918
_cell_angle_beta   73.01391
_cell_angle_gamma  73.01392
_cell_volume       450.23629
_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
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 1.00000 0.81870 0.18130 1.00000
  Sm3 Sm 0.00000 0.18130 0.81870 1.00000
  Dy1 Dy 0.65945 0.11920 0.56157 1.00000
  Dy2 Dy 0.34055 0.88080 0.43843 1.00000
  Dy3 Dy 0.65945 0.56157 0.11920 1.00000
  Dy4 Dy 0.34055 0.43843 0.88080 1.00000
  Dy5 Dy 0.84167 0.76127 0.55573 1.00000
  Dy6 Dy 0.15833 0.23873 0.44427 1.00000
  Dy7 Dy 0.84167 0.55573 0.76127 1.00000
  Dy8 Dy 0.15833 0.44427 0.23873 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.79588 0.20398 0.20398 1.00000
  Tm3 Tm 0.20412 0.79602 0.79602 1.00000
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