导航

HEAS Data Platform · 材料科学计算数据库

TbTm4Pb15

Alexandria ALEX

Alex-ID: agm054901302 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
TbTm4Pb15
Alex-ID
agm054901302
元素数
3
位点数
20
空间群
P4/mmm (#123)
晶系
tetragonal
体积
577.76
ų
晶胞参数 a
4.9045
Å
晶胞参数 b
4.9045
Å
晶胞参数 c
24.0193
Å
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
TbTm4Pb15
Tb
1.00 · 5.0%
Tm
4.00 · 20.0%
Pb
15.00 · 75.0%

能量与稳定性

凸包上方能量
0.0156
eV/atom
形成能
-0.2290
eV/atom
校正后总能量
-82.7233
eV
原始总能量
-82.7233
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
13.7048
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C15_20_spg47

分解产物

TmPb2 Tb2Pb5 Pb

计算时间

2024-11-27 01:02:08.718381

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: agm054901302).

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 agm054901302
data_agm054901302
_cell_length_a     4.90448
_cell_length_b     4.90448
_cell_length_c     24.01926
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       577.75680
_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
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.19959 1.00000
  Tm2 Tm 0.50000 0.50000 0.40095 1.00000
  Tm3 Tm 0.50000 0.50000 0.59905 1.00000
  Tm4 Tm 0.50000 0.50000 0.80041 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.00000 0.20072 1.00000
  Pb3 Pb 0.00000 0.00000 0.40006 1.00000
  Pb4 Pb 0.00000 0.00000 0.59994 1.00000
  Pb5 Pb 0.00000 0.00000 0.79928 1.00000
  Pb6 Pb 0.00000 0.50000 0.10095 1.00000
  Pb7 Pb 0.00000 0.50000 0.30044 1.00000
  Pb8 Pb 0.00000 0.50000 0.50000 1.00000
  Pb9 Pb 0.00000 0.50000 0.69956 1.00000
  Pb10 Pb 0.00000 0.50000 0.89905 1.00000
  Pb11 Pb 0.50000 0.00000 0.10095 1.00000
  Pb12 Pb 0.50000 0.00000 0.30044 1.00000
  Pb13 Pb 0.50000 0.00000 0.50000 1.00000
  Pb14 Pb 0.50000 0.00000 0.69956 1.00000
  Pb15 Pb 0.50000 0.00000 0.89905 1.00000
获取直接链接