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Y5(TmV)2

Alexandria ALEX

Alex-ID: agm009973150 · 空间群: P-1 (#2)

基础信息

化学式
Y5(TmV)2
Alex-ID
agm009973150
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
249.50
ų
晶胞参数 a
6.1231
Å
晶胞参数 b
6.3379
Å
晶胞参数 c
6.5509
Å
α 角
82.71
°
β 角
91.03
°
γ 角
81.92
°

组成

元素组成(原子分数)
组成信息
化学式
Y5(TmV)2
Y
5.00 · 55.6%
Tm
2.00 · 22.2%
V
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.2046
eV/atom
形成能
0.1991
eV/atom
校正后总能量
-57.7033
eV
原始总能量
-57.7033
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
11.8610
总磁矩
4.2440
μB

其他信息

原型 ID

A2B2C5_352_spg12

分解产物

Y5Tm YTm2 V

计算时间

2024-06-02 01:46:02.743388

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: agm009973150).

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 agm009973150
data_agm009973150
_cell_length_a     6.12309
_cell_length_b     6.33790
_cell_length_c     6.55087
_cell_angle_alpha  82.71048
_cell_angle_beta   91.03372
_cell_angle_gamma  81.91651
_cell_volume       249.49642
_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 0.61432 0.27752 0.64690 1.00000
  Y2 Y 0.38568 0.72248 0.35310 1.00000
  Y3 Y 0.91821 0.46792 0.25562 1.00000
  Y4 Y 0.08179 0.53208 0.74438 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.53997 0.77880 0.84334 1.00000
  Tm2 Tm 0.46003 0.22120 0.15666 1.00000
  V1 V 0.83356 0.91127 0.45344 1.00000
  V2 V 0.16644 0.08873 0.54656 1.00000
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