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Sm3Er4Tm5

Alexandria ALEX

Alex-ID: agm005698538 · 空间群: P-1 (#2)

基础信息

化学式
Sm3Er4Tm5
Alex-ID
agm005698538
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
371.98
ų
晶胞参数 a
7.0582
Å
晶胞参数 b
11.1468
Å
晶胞参数 c
12.7084
Å
α 角
151.29
°
β 角
56.37
°
γ 角
129.25
°

组成

元素组成(原子分数)
组成信息
化学式
Sm3Er4Tm5
Sm
3.00 · 25.0%
Er
4.00 · 33.3%
Tm
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0309
eV/atom
形成能
0.0235
eV/atom
校正后总能量
-54.4980
eV
原始总能量
-54.4980
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
15.6703
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C5_119_spg2

分解产物

ErTm2 Sm3(Er2Tm)2 Sm

计算时间

2023-06-29 13:58:35.688949

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: agm005698538).

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 agm005698538
data_agm005698538
_cell_length_a     7.05821
_cell_length_b     11.14682
_cell_length_c     12.70837
_cell_angle_alpha  151.28891
_cell_angle_beta   56.37428
_cell_angle_gamma  129.24566
_cell_volume       371.97914
_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 0.58396 0.16715 0.33352 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.41604 0.83285 0.66648 1.00000
  Er1 Er 0.91781 0.83510 0.66823 1.00000
  Er2 Er 0.83235 0.66566 0.83323 1.00000
  Er3 Er 0.16765 0.33434 0.16677 1.00000
  Er4 Er 0.08219 0.16490 0.33177 1.00000
  Tm1 Tm 0.33231 0.66722 0.83467 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Tm3 Tm 0.74920 0.50080 0.00079 1.00000
  Tm4 Tm 0.25080 0.49920 0.99921 1.00000
  Tm5 Tm 0.66769 0.33278 0.16533 1.00000
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