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Y2Tm

Alexandria ALEX

Alex-ID: agm015960993 · 空间群: P-1 (#2)

基础信息

化学式
Y2Tm
Alex-ID
agm015960993
元素数
2
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
382.83
ų
晶胞参数 a
6.6876
Å
晶胞参数 b
7.2465
Å
晶胞参数 c
8.4146
Å
α 角
89.96
°
β 角
102.28
°
γ 角
105.72
°

组成

元素组成(原子分数)
组成信息
化学式
Y2Tm
Y
8.00 · 66.7%
Tm
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0077
eV/atom
形成能
0.0006
eV/atom
校正后总能量
-69.5828
eV
原始总能量
-69.5828
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0025
eV
费米能级态密度
22.4473
总磁矩
0.0009
μB

其他信息

原型 ID

AB2_6914_spg2

分解产物

Y5Tm YTm2

计算时间

2025-03-02 05:18:44

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: agm015960993).

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 agm015960993
data_agm015960993
_cell_length_a     6.68758
_cell_length_b     7.24652
_cell_length_c     8.41459
_cell_angle_alpha  89.95950
_cell_angle_beta   102.28497
_cell_angle_gamma  105.72378
_cell_volume       382.83354
_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
  Y1 Y 0.44693 0.73715 0.19544 1.00000
  Y2 Y 0.44314 0.23513 0.19517 1.00000
  Y3 Y 0.88945 0.59698 0.14065 1.00000
  Y4 Y 0.21990 0.92911 0.47385 1.00000
  Y5 Y 0.78010 0.07089 0.52615 1.00000
  Y6 Y 0.11055 0.40302 0.85935 1.00000
  Y7 Y 0.55307 0.26285 0.80456 1.00000
  Y8 Y 0.55686 0.76487 0.80483 1.00000
  Tm1 Tm 0.77769 0.56863 0.52899 1.00000
  Tm2 Tm 0.89076 0.09794 0.13772 1.00000
  Tm3 Tm 0.22231 0.43137 0.47101 1.00000
  Tm4 Tm 0.10924 0.90206 0.86228 1.00000
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