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Tb4Sm4Sn7

Alexandria ALEX

Alex-ID: agm008556288 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Tb4Sm4Sn7
Alex-ID
agm008556288
元素数
3
位点数
30
空间群
I4/mmm (#139)
晶系
tetragonal
体积
900.54
ų
晶胞参数 a
12.0208
Å
晶胞参数 b
12.0208
Å
晶胞参数 c
12.0208
Å
α 角
94.55
°
β 角
94.55
°
γ 角
147.30
°

组成

元素组成（原子分数）
组成信息
化学式
Tb4Sm4Sn7
Tb
8.00 · 26.7%
Sm
8.00 · 26.7%
Sn
14.00 · 46.7%

能量与稳定性

凸包上方能量
0.1722
eV/atom
形成能
-0.5989
eV/atom
校正后总能量
-148.8541
eV
原始总能量
-148.8541
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
29.1063
总磁矩
-0.0008
μB

其他信息

原型 ID

A4B4C7_7_spg139

分解产物

Tb3(SmSn2)2 SmSn TbSn

计算时间

2024-06-01 18:43:48.945667

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: agm008556288).

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 agm008556288
data_agm008556288
_cell_length_a     12.02085
_cell_length_b     12.02085
_cell_length_c     12.02085
_cell_angle_alpha  94.54607
_cell_angle_beta   94.54607
_cell_angle_gamma  147.29658
_cell_volume       900.53593
_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 0.87835 0.12165 0.00000 1.00000
  Tb2 Tb 0.12165 0.87835 0.00000 1.00000
  Tb3 Tb 0.12165 0.12165 0.24331 1.00000
  Tb4 Tb 0.87835 0.87835 0.75669 1.00000
  Tb5 Tb 0.50000 0.31955 0.81955 1.00000
  Tb6 Tb 0.50000 0.68045 0.18045 1.00000
  Tb7 Tb 0.31955 0.50000 0.81955 1.00000
  Tb8 Tb 0.68045 0.50000 0.18045 1.00000
  Sm1 Sm 0.59670 0.40330 0.50000 1.00000
  Sm2 Sm 0.90330 0.09670 0.50000 1.00000
  Sm3 Sm 0.90330 0.40330 0.80661 1.00000
  Sm4 Sm 0.59670 0.09670 0.19339 1.00000
  Sm5 Sm 0.40330 0.90330 0.80661 1.00000
  Sm6 Sm 0.09670 0.59670 0.19339 1.00000
  Sm7 Sm 0.09670 0.90330 0.50000 1.00000
  Sm8 Sm 0.40330 0.59670 0.50000 1.00000
  Sn1 Sn 0.50000 0.08938 0.58938 1.00000
  Sn2 Sn 0.50000 0.91062 0.41062 1.00000
  Sn3 Sn 0.08938 0.50000 0.58938 1.00000
  Sn4 Sn 0.91062 0.50000 0.41062 1.00000
  Sn5 Sn 0.25823 0.25823 0.00000 1.00000
  Sn6 Sn 0.74177 0.74177 0.00000 1.00000
  Sn7 Sn 0.68727 0.31273 0.00000 1.00000
  Sn8 Sn 0.31273 0.68727 0.00000 1.00000
  Sn9 Sn 0.31273 0.31273 0.62545 1.00000
  Sn10 Sn 0.68727 0.68727 0.37455 1.00000
  Sn11 Sn 0.00000 0.26689 0.26689 1.00000
  Sn12 Sn 0.00000 0.73311 0.73311 1.00000
  Sn13 Sn 0.26689 0.00000 0.26689 1.00000
  Sn14 Sn 0.73311 0.00000 0.73311 1.00000
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