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La2Tb2Sm3

Alexandria ALEX

Alex-ID: agm009841379 · 空间群: C2/m (#12)

基础信息

化学式
La2Tb2Sm3
Alex-ID
agm009841379
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
239.72
ų
晶胞参数 a
6.3139
Å
晶胞参数 b
6.3139
Å
晶胞参数 c
8.1338
Å
α 角
82.75
°
β 角
97.25
°
γ 角
131.72
°

组成

元素组成(原子分数)
组成信息
化学式
La2Tb2Sm3
La
2.00 · 28.6%
Tb
2.00 · 28.6%
Sm
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.0308
eV/atom
形成能
0.0256
eV/atom
校正后总能量
-33.1106
eV
原始总能量
-33.1106
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
11.5215
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_23_spg12

分解产物

LaTb4Sm3 La3Tb4Sm La3Sm5

计算时间

2025-06-20 00:56:16

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: agm009841379).

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 agm009841379
data_agm009841379
_cell_length_a     6.31390
_cell_length_b     6.31390
_cell_length_c     8.13377
_cell_angle_alpha  82.74883
_cell_angle_beta   97.25117
_cell_angle_gamma  131.71580
_cell_volume       239.71542
_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 0.14268 0.85732 0.42630 1.00000
  La2 La 0.85732 0.14268 0.57370 1.00000
  Tb1 Tb 0.42931 0.57069 0.28354 1.00000
  Tb2 Tb 0.57069 0.42931 0.71646 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.28440 0.71560 0.85998 1.00000
  Sm3 Sm 0.71560 0.28440 0.14002 1.00000
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