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Tb4SnRu2

Alexandria ALEX

Alex-ID: agm003458114 · 空间群: P1 (#1)

基础信息

化学式
Tb4SnRu2
Alex-ID
agm003458114
元素数
3
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
341.38
ų
晶胞参数 a
7.0353
Å
晶胞参数 b
7.1707
Å
晶胞参数 c
8.7238
Å
α 角
111.16
°
β 角
112.53
°
γ 角
103.67
°

组成

元素组成(原子分数)
组成信息
化学式
Tb4SnRu2
Tb
8.00 · 57.1%
Sn
2.00 · 14.3%
Ru
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0979
eV/atom
形成能
-0.3918
eV/atom
校正后总能量
-87.6531
eV
原始总能量
-87.6531
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0372
eV
费米能级态密度
9.7088
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_905_spg9

分解产物

Tb5Sn2Ru Tb4Ru3 TbRu2

计算时间

2022-02-19 09:53:43.462277

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: agm003458114).

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 agm003458114
data_agm003458114
_cell_length_a     7.03534
_cell_length_b     7.17069
_cell_length_c     8.72380
_cell_angle_alpha  111.15920
_cell_angle_beta   112.52898
_cell_angle_gamma  103.66894
_cell_volume       341.38159
_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 0.98207 0.21352 0.32606 1.00000
  Tb2 Tb 0.33669 0.48834 0.14720 1.00000
  Tb3 Tb 0.83417 0.62773 0.53982 1.00000
  Tb4 Tb 0.77366 0.11760 0.81402 1.00000
  Tb5 Tb 0.48639 0.11158 0.39068 1.00000
  Tb6 Tb 0.26509 0.16191 0.71577 1.00000
  Tb7 Tb 0.43508 0.76494 0.91522 1.00000
  Tb8 Tb 0.86157 0.61182 0.15281 1.00000
  Sn1 Sn 0.32413 0.70343 0.51546 1.00000
  Sn2 Sn 0.04342 0.88083 0.98233 1.00000
  Ru1 Ru 0.56657 0.49072 0.69277 1.00000
  Ru2 Ru 0.77086 0.91736 0.41374 1.00000
  Ru3 Ru 0.56842 0.22510 0.11223 1.00000
  Ru4 Ru 0.00189 0.43512 0.78189 1.00000
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