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SmY7Tm3

Alexandria ALEX

Alex-ID: agm005962347 · 空间群: P2/m (#10)

基础信息

化学式
SmY7Tm3
Alex-ID
agm005962347
元素数
3
位点数
11
空间群
P2/m (#10)
晶系
monoclinic
体积
358.94
ų
晶胞参数 a
8.8581
Å
晶胞参数 b
9.9286
Å
晶胞参数 c
5.5430
Å
α 角
90.00
°
β 角
128.73
°
γ 角
104.94
°

组成

元素组成(原子分数)
组成信息
化学式
SmY7Tm3
Sm
1.00 · 9.1%
Y
7.00 · 63.6%
Tm
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.1525
eV/atom
形成能
0.1454
eV/atom
校正后总能量
-61.7805
eV
原始总能量
-61.7804
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
19.1270
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C7_250_spg10

分解产物

Y5Tm SmY2 YTm2

计算时间

2023-08-14 00:30:49.480557

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: agm005962347).

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 agm005962347
data_agm005962347
_cell_length_a     8.85808
_cell_length_b     9.92863
_cell_length_c     5.54302
_cell_angle_alpha  89.99897
_cell_angle_beta   128.72773
_cell_angle_gamma  104.94354
_cell_volume       358.93739
_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 0.50000 0.50000 1.00000
  Y1 Y 0.92478 0.83177 0.92486 1.00000
  Y2 Y 0.82336 0.64005 0.32341 1.00000
  Y3 Y 0.64722 0.28889 0.14730 1.00000
  Y4 Y 0.35278 0.71111 0.85270 1.00000
  Y5 Y 0.50000 0.00000 0.50000 1.00000
  Y6 Y 0.17664 0.35995 0.67659 1.00000
  Y7 Y 0.07522 0.16823 0.07514 1.00000
  Tm1 Tm 0.22399 0.00381 0.72404 1.00000
  Tm2 Tm 0.00000 0.50000 0.00000 1.00000
  Tm3 Tm 0.77601 0.99619 0.27596 1.00000
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