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SmTm2Pb3

Alexandria ALEX

Alex-ID: agm005663935 · 空间群: C2/c (#15)

基础信息

化学式
SmTm2Pb3
Alex-ID
agm005663935
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
340.07
ų
晶胞参数 a
6.3933
Å
晶胞参数 b
6.4072
Å
晶胞参数 c
9.0384
Å
α 角
110.76
°
β 角
100.11
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
SmTm2Pb3
Sm
2.00 · 16.7%
Tm
4.00 · 33.3%
Pb
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0292
eV/atom
形成能
-0.4705
eV/atom
校正后总能量
-55.2295
eV
原始总能量
-55.2295
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0151
eV
费米能级态密度
5.2144
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1034_spg15

分解产物

Sm2Tm3Pb4 TmPb Sm2Pb5

计算时间

2023-08-25 01:12:14.670368

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: agm005663935).

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 agm005663935
data_agm005663935
_cell_length_a     6.39333
_cell_length_b     6.40723
_cell_length_c     9.03840
_cell_angle_alpha  110.75605
_cell_angle_beta   100.10511
_cell_angle_gamma  89.99123
_cell_volume       340.07016
_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 0.74999 0.12654 1.00000 1.00000
  Sm2 Sm 0.25001 0.87346 0.00000 1.00000
  Tm1 Tm 0.57838 0.54280 0.33269 1.00000
  Tm2 Tm 0.07835 0.78989 0.33269 1.00000
  Tm3 Tm 0.92165 0.21011 0.66731 1.00000
  Tm4 Tm 0.42162 0.45720 0.66731 1.00000
  Pb1 Pb 0.25001 0.37524 0.00000 1.00000
  Pb2 Pb 0.74999 0.62476 1.00000 1.00000
  Pb3 Pb 0.08664 0.29280 0.33874 1.00000
  Pb4 Pb 0.41334 0.95406 0.66126 1.00000
  Pb5 Pb 0.58666 0.04594 0.33874 1.00000
  Pb6 Pb 0.91336 0.70720 0.66126 1.00000
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