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Sm4Y6Tm

Alexandria ALEX

Alex-ID: agm003662883 · 空间群: I-42m (#121)

基础信息

化学式
Sm4Y6Tm
Alex-ID
agm003662883
元素数
3
位点数
11
空间群
I-42m (#121)
晶系
tetragonal
体积
384.16
ų
晶胞参数 a
7.6094
Å
晶胞参数 b
7.6094
Å
晶胞参数 c
8.5422
Å
α 角
116.45
°
β 角
116.45
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sm4Y6Tm
Sm
4.00 · 36.4%
Y
6.00 · 54.5%
Tm
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.4384
eV/atom
形成能
0.4320
eV/atom
校正后总能量
-57.3918
eV
原始总能量
-57.3918
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
11.7957
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C6_181_spg121

分解产物

Sm2Y SmY2 YTm2

计算时间

2022-04-08 14:01:11.515777

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: agm003662883).

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 agm003662883
data_agm003662883
_cell_length_a     7.60944
_cell_length_b     7.60944
_cell_length_c     8.54217
_cell_angle_alpha  116.44924
_cell_angle_beta   116.44924
_cell_angle_gamma  90.00000
_cell_volume       384.16241
_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 0.09646 0.75121 0.84768 1.00000
  Sm2 Sm 0.90354 0.90354 0.15232 1.00000
  Sm3 Sm 0.75121 0.09646 0.84768 1.00000
  Sm4 Sm 0.24879 0.24879 0.15232 1.00000
  Y1 Y 0.92051 0.44975 0.37025 1.00000
  Y2 Y 0.44975 0.92051 0.37025 1.00000
  Y3 Y 0.55025 0.55025 0.62975 1.00000
  Y4 Y 0.00000 0.50000 0.00000 1.00000
  Y5 Y 0.07949 0.07949 0.62975 1.00000
  Y6 Y 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
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