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LaTbPr3Sm

Alexandria ALEX

Alex-ID: agm021034571 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
LaTbPr3Sm
Alex-ID
agm021034571
元素数
4
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
422.70
ų
晶胞参数 a
9.7814
Å
晶胞参数 b
9.7814
Å
晶胞参数 c
11.9092
Å
α 角
90.00
°
β 角
90.00
°
γ 角
158.22
°

组成

元素组成（原子分数）
组成信息
化学式
LaTbPr3Sm
La
2.00 · 16.7%
Tb
2.00 · 16.7%
Pr
6.00 · 50.0%
Sm
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0040
eV/atom
形成能
-0.0009
eV/atom
校正后总能量
-57.2810
eV
原始总能量
-57.2810
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0037
eV
费米能级态密度
14.2720
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_0_spg63

分解产物

Tb4Pr3Sm La3Pr5 Pr PrSm4

计算时间

2024-12-05 10:07:56

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: agm021034571).

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 agm021034571
data_agm021034571
_cell_length_a     9.78140
_cell_length_b     9.78140
_cell_length_c     11.90917
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.22414
_cell_volume       422.69830
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  Tb1 Tb 0.55642 0.44358 0.25000 1.00000
  Tb2 Tb 0.44358 0.55642 0.75000 1.00000
  Pr1 Pr 0.33314 0.66686 0.99806 1.00000
  Pr2 Pr 0.66686 0.33314 0.00194 1.00000
  Pr3 Pr 0.66686 0.33314 0.49806 1.00000
  Pr4 Pr 0.33314 0.66686 0.50194 1.00000
  Pr5 Pr 0.88925 0.11075 0.25000 1.00000
  Pr6 Pr 0.11075 0.88925 0.75000 1.00000
  Sm1 Sm 0.22062 0.77938 0.25000 1.00000
  Sm2 Sm 0.77938 0.22062 0.75000 1.00000
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