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Tb3Sm5

Alexandria ALEX

Alex-ID: agm049657166 · 空间群: Pmma (#51)

Alexandria Database API

基础信息

化学式
Tb3Sm5
Alex-ID
agm049657166
元素数
2
位点数
16
空间群
Pmma (#51)
晶系
orthorhombic
体积
528.30
ų
晶胞参数 a
6.2583
Å
晶胞参数 b
7.2370
Å
晶胞参数 c
11.6645
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
Tb3Sm5
Tb
6.00 · 37.5%
Sm
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.0065
eV/atom
形成能
0.0047
eV/atom
校正后总能量
-74.9537
eV
原始总能量
-74.9537
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0025
eV
费米能级态密度
19.8891
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5_1710_spg51

分解产物

Tb2Sm Sm

计算时间

2025-01-19 07:59:40

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: agm049657166).

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 agm049657166
data_agm049657166
_cell_length_a     6.25832
_cell_length_b     7.23695
_cell_length_c     11.66448
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       528.29716
_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 0.00000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Tb3 Tb 0.66753 0.00000 0.75000 1.00000
  Tb4 Tb 0.33247 0.00000 0.25000 1.00000
  Tb5 Tb 0.66551 0.50000 0.75000 1.00000
  Tb6 Tb 0.33449 0.50000 0.25000 1.00000
  Sm1 Sm 0.50000 0.75065 0.50000 1.00000
  Sm2 Sm 0.50000 0.75065 0.00000 1.00000
  Sm3 Sm 0.50000 0.24935 0.50000 1.00000
  Sm4 Sm 0.50000 0.24935 0.00000 1.00000
  Sm5 Sm 0.16697 0.75082 0.75000 1.00000
  Sm6 Sm 0.83303 0.75082 0.25000 1.00000
  Sm7 Sm 0.83303 0.24918 0.25000 1.00000
  Sm8 Sm 0.16697 0.24918 0.75000 1.00000
  Sm9 Sm 0.00000 0.50000 0.50000 1.00000
  Sm10 Sm 0.00000 0.50000 0.00000 1.00000
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