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Tb2PrSm3

Alexandria ALEX

Alex-ID: agm003409042 · 空间群: Immm (#71)

基础信息

化学式
Tb2PrSm3
Alex-ID
agm003409042
元素数
3
位点数
6
空间群
Immm (#71)
晶系
orthorhombic
体积
206.37
ų
晶胞参数 a
3.4949
Å
晶胞参数 b
5.9914
Å
晶胞参数 c
10.4480
Å
α 角
106.66
°
β 角
99.63
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2PrSm3
Tb
2.00 · 33.3%
Pr
1.00 · 16.7%
Sm
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.3401
eV/atom
形成能
0.3358
eV/atom
校正后总能量
-26.2045
eV
原始总能量
-26.2045
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0041
eV
费米能级态密度
11.4756
总磁矩
0.0003
μB

其他信息

原型 ID

AB2C3_871_spg71

分解产物

Tb4PrSm3 Tb4Pr3Sm PrSm4

计算时间

2022-02-14 00:04:59.883661

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: agm003409042).

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 agm003409042
data_agm003409042
_cell_length_a     3.49487
_cell_length_b     5.99139
_cell_length_c     10.44800
_cell_angle_alpha  106.66194
_cell_angle_beta   99.62802
_cell_angle_gamma  90.00000
_cell_volume       206.36809
_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 0.63844 0.63844 0.27689 1.00000
  Tb2 Tb 0.36156 0.36156 0.72311 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.00000 0.50000 0.00000 1.00000
  Sm2 Sm 0.80794 0.80794 0.61589 1.00000
  Sm3 Sm 0.19206 0.19206 0.38411 1.00000
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