Y3TmPb3

Alexandria ALEX

Alex-ID: agm047508909 · 空间群: P2_13 (#198)

Alexandria Database API

基础信息

化学式

Y3TmPb3

Alex-ID

agm047508909

元素数

位点数

空间群

P2_13 (#198)

晶系

cubic

体积

826.21

Å³

晶胞参数 a

9.3835

晶胞参数 b

9.3835

晶胞参数 c

9.3835

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Y3TmPb3

12.00 · 42.9%

4.00 · 14.3%

12.00 · 42.9%

能量与稳定性

凸包上方能量

0.0104

eV/atom

形成能

-0.5570

eV/atom

校正后总能量

-155.5382

原始总能量

-155.5382

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.8901

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C3_4_spg198

分解产物

Y3Tm2Pb3 Y2Tm3Pb4 Y5Pb4

计算时间

2025-01-07 05:12:57

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: agm047508909).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm047508909
data_agm047508909
_cell_length_a     9.38348
_cell_length_b     9.38348
_cell_length_c     9.38348
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       826.21252
_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 0.82079 0.32079 0.17921 1.00000
  Y2 Y 0.93092 0.93092 0.93092 1.00000
  Y3 Y 0.82030 0.67970 0.32030 1.00000
  Y4 Y 0.17921 0.82079 0.32079 1.00000
  Y5 Y 0.17970 0.17970 0.17970 1.00000
  Y6 Y 0.32030 0.82030 0.67970 1.00000
  Y7 Y 0.06908 0.43092 0.56908 1.00000
  Y8 Y 0.32079 0.17921 0.82079 1.00000
  Y9 Y 0.67970 0.32030 0.82030 1.00000
  Y10 Y 0.67921 0.67921 0.67921 1.00000
  Y11 Y 0.56908 0.06908 0.43092 1.00000
  Y12 Y 0.43092 0.56908 0.06908 1.00000
  Tm1 Tm 0.07179 0.57179 0.92821 1.00000
  Tm2 Tm 0.92821 0.07179 0.57179 1.00000
  Tm3 Tm 0.42821 0.42821 0.42821 1.00000
  Tm4 Tm 0.57179 0.92821 0.07179 1.00000
  Pb1 Pb 0.75262 0.62561 0.99954 1.00000
  Pb2 Pb 0.87439 0.00046 0.25262 1.00000
  Pb3 Pb 0.99954 0.75262 0.62561 1.00000
  Pb4 Pb 0.12561 0.50046 0.24738 1.00000
  Pb5 Pb 0.24738 0.12561 0.50046 1.00000
  Pb6 Pb 0.25262 0.87439 0.00046 1.00000
  Pb7 Pb 0.00046 0.25262 0.87439 1.00000
  Pb8 Pb 0.37439 0.49954 0.74738 1.00000
  Pb9 Pb 0.50046 0.24738 0.12561 1.00000
  Pb10 Pb 0.62561 0.99954 0.75262 1.00000
  Pb11 Pb 0.74738 0.37439 0.49954 1.00000
  Pb12 Pb 0.49954 0.74738 0.37439 1.00000

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