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Y3Tm3TcPb2

Alexandria ALEX

Alex-ID: agm036624582 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式
Y3Tm3TcPb2
Alex-ID
agm036624582
元素数
4
位点数
9
空间群
P-62m (#189)
晶系
hexagonal
体积
249.69
ų
晶胞参数 a
8.1274
Å
晶胞参数 b
8.1274
Å
晶胞参数 c
4.3649
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Y3Tm3TcPb2
Y
3.00 · 33.3%
Tm
3.00 · 33.3%
Tc
1.00 · 11.1%
Pb
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0168
eV/atom
形成能
-0.3944
eV/atom
校正后总能量
-54.1359
eV
原始总能量
-54.1359
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
10.7764
总磁矩
0.0004
μB

其他信息

原型 ID

AB2C3D3_46_spg189

分解产物

Y5Pb3 Tm3Tc Y3Tm2Pb3 TmTc2

计算时间

2024-12-04 17:12:14

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: agm036624582).

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 agm036624582
data_agm036624582
_cell_length_a     8.12739
_cell_length_b     8.12739
_cell_length_c     4.36491
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       249.69414
_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 0.39804 0.39804 0.00000 1.00000
  Y2 Y 0.60196 0.00000 0.00000 1.00000
  Y3 Y 0.00000 0.60196 0.00000 1.00000
  Tm1 Tm 0.00000 0.23647 0.50000 1.00000
  Tm2 Tm 0.23647 0.00000 0.50000 1.00000
  Tm3 Tm 0.76353 0.76353 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.66667 0.33333 0.50000 1.00000
  Pb2 Pb 0.33333 0.66667 0.50000 1.00000
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