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AcSm2Y5Tm

Alexandria ALEX

Alex-ID: agm005153752 · 空间群: I4/mcm (#140)

基础信息

化学式
AcSm2Y5Tm
Alex-ID
agm005153752
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
612.79
ų
晶胞参数 a
8.9034
Å
晶胞参数 b
8.9034
Å
晶胞参数 c
9.9697
Å
α 角
116.52
°
β 角
116.52
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
AcSm2Y5Tm
Ac
2.00 · 11.1%
Sm
4.00 · 22.2%
Y
10.00 · 55.6%
Tm
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.2609
eV/atom
形成能
0.2547
eV/atom
校正后总能量
-96.1001
eV
原始总能量
-96.1001
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
20.3997
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2D5_205_spg140

分解产物

Y5Tm SmY2 Ac YTm2

计算时间

2023-01-19 17:33:21.741711

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: agm005153752).

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 agm005153752
data_agm005153752
_cell_length_a     8.90336
_cell_length_b     8.90336
_cell_length_c     9.96965
_cell_angle_alpha  116.52081
_cell_angle_beta   116.52081
_cell_angle_gamma  90.00000
_cell_volume       612.78713
_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
  Ac1 Ac 0.25000 0.25000 0.50000 1.00000
  Ac2 Ac 0.75000 0.75000 0.50000 1.00000
  Sm1 Sm 0.11529 0.38471 0.00000 1.00000
  Sm2 Sm 0.61529 0.11529 1.00000 1.00000
  Sm3 Sm 0.38471 0.88471 0.00000 1.00000
  Sm4 Sm 0.88471 0.61529 0.00000 1.00000
  Y1 Y 0.92619 0.42619 0.26319 1.00000
  Y2 Y 0.66300 0.16300 0.73681 1.00000
  Y3 Y 0.07381 0.57381 0.73681 1.00000
  Y4 Y 0.16300 0.07381 0.73681 1.00000
  Y5 Y 0.57381 0.66300 0.73681 1.00000
  Y6 Y 0.83700 0.92619 0.26319 1.00000
  Y7 Y 0.42619 0.33700 0.26319 1.00000
  Y8 Y 0.33700 0.83700 0.26319 1.00000
  Y9 Y 0.50000 0.50000 0.00000 1.00000
  Y10 Y 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.25000 0.75000 0.50000 1.00000
  Tm2 Tm 0.75000 0.25000 0.50000 1.00000
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