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Tb3Sm2Tm3

Alexandria ALEX

Alex-ID: agm009530552 · 空间群: Pmmm (#47)

基础信息

化学式
Tb3Sm2Tm3
Alex-ID
agm009530552
元素数
3
位点数
8
空间群
Pmmm (#47)
晶系
orthorhombic
体积
252.89
ų
晶胞参数 a
5.0245
Å
晶胞参数 b
5.0322
Å
晶胞参数 c
10.0019
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
Tb3Sm2Tm3
Tb
3.00 · 37.5%
Sm
2.00 · 25.0%
Tm
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.0289
eV/atom
形成能
0.0243
eV/atom
校正后总能量
-36.5643
eV
原始总能量
-36.5643
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
11.8567
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_1533_spg47

分解产物

Tb2SmTm6 Tb(SmTm3)2 Tb2Sm

计算时间

2024-05-10 15:23:59.472832

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: agm009530552).

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 agm009530552
data_agm009530552
_cell_length_a     5.02452
_cell_length_b     5.03220
_cell_length_c     10.00190
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       252.89203
_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 0.25108 1.00000
  Tb2 Tb 0.50000 0.50000 0.74892 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.25108 1.00000
  Sm2 Sm 0.00000 0.00000 0.74892 1.00000
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.50000 0.00000 0.00000 1.00000
  Tm3 Tm 0.50000 0.00000 0.50000 1.00000
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