导航

HEAS Data Platform · 材料科学计算数据库

Tb3Tm5Sn2

Alexandria ALEX

Alex-ID: agm003344293 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式
Tb3Tm5Sn2
Alex-ID
agm003344293
元素数
3
位点数
20
空间群
Ibam (#72)
晶系
orthorhombic
体积
615.52
ų
晶胞参数 a
6.2757
Å
晶胞参数 b
10.4914
Å
晶胞参数 c
10.4914
Å
α 角
95.62
°
β 角
72.60
°
γ 角
72.60
°

组成

元素组成（原子分数）
组成信息
化学式
Tb3Tm5Sn2
Tb
6.00 · 30.0%
Tm
10.00 · 50.0%
Sn
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.3447
eV/atom
形成能
-0.0447
eV/atom
校正后总能量
-89.4153
eV
原始总能量
-89.4153
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0067
eV
费米能级态密度
20.9982
总磁矩
-0.0001
μB

其他信息

原型 ID

A2B3C5_101_spg72

分解产物

Tb3Tm2Sn3 TbTm5 Tb5Sn3

计算时间

2022-02-02 13:54:02.332284

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: agm003344293).

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 agm003344293
data_agm003344293
_cell_length_a     6.27570
_cell_length_b     10.49139
_cell_length_c     10.49139
_cell_angle_alpha  95.61558
_cell_angle_beta   72.59719
_cell_angle_gamma  72.59715
_cell_volume       615.51811
_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 0.25000 0.00000 0.00000 1.00000
  Tb2 Tb 0.75000 0.00000 0.00000 1.00000
  Tb3 Tb 0.37990 0.33600 0.90421 1.00000
  Tb4 Tb 0.62010 0.66400 0.09579 1.00000
  Tb5 Tb 0.87990 0.90421 0.33600 1.00000
  Tb6 Tb 0.12010 0.09579 0.66400 1.00000
  Tm1 Tm 0.25000 0.50000 0.50000 1.00000
  Tm2 Tm 0.75000 0.50000 0.50000 1.00000
  Tm3 Tm 0.50151 0.74849 0.74849 1.00000
  Tm4 Tm 0.99849 0.25151 0.25151 1.00000
  Tm5 Tm 0.49849 0.25151 0.25151 1.00000
  Tm6 Tm 0.00151 0.74849 0.74849 1.00000
  Tm7 Tm 0.10470 0.55987 0.23073 1.00000
  Tm8 Tm 0.89530 0.44013 0.76927 1.00000
  Tm9 Tm 0.60470 0.23073 0.55987 1.00000
  Tm10 Tm 0.39530 0.76927 0.44013 1.00000
  Sn1 Sn 0.14152 0.71070 0.00627 1.00000
  Sn2 Sn 0.85848 0.28930 0.99373 1.00000
  Sn3 Sn 0.64152 0.00627 0.71070 1.00000
  Sn4 Sn 0.35848 0.99373 0.28930 1.00000
获取直接链接