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La2Tb5Sm2

Alexandria ALEX

Alex-ID: agm009293286 · 空间群: P-1 (#2)

基础信息

化学式
La2Tb5Sm2
Alex-ID
agm009293286
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
301.84
ų
晶胞参数 a
6.2796
Å
晶胞参数 b
6.2496
Å
晶胞参数 c
8.1110
Å
α 角
74.96
°
β 角
82.52
°
γ 角
80.40
°

组成

元素组成(原子分数)
组成信息
化学式
La2Tb5Sm2
La
2.00 · 22.2%
Tb
5.00 · 55.6%
Sm
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0303
eV/atom
形成能
0.0257
eV/atom
校正后总能量
-42.2323
eV
原始总能量
-42.2323
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
14.1142
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_1076_spg12

分解产物

LaTb4Sm3 La3Tb4Sm Tb2Sm

计算时间

2024-06-24 11:50:56.859697

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: agm009293286).

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 agm009293286
data_agm009293286
_cell_length_a     6.27956
_cell_length_b     6.24957
_cell_length_c     8.11100
_cell_angle_alpha  74.96236
_cell_angle_beta   82.51728
_cell_angle_gamma  80.40452
_cell_volume       301.84427
_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 0.10939 0.55681 0.77853 1.00000
  La2 La 0.89061 0.44319 0.22147 1.00000
  Tb1 Tb 0.44773 0.22049 0.11065 1.00000
  Tb2 Tb 0.55227 0.77951 0.88935 1.00000
  Tb3 Tb 0.22547 0.11129 0.55489 1.00000
  Tb4 Tb 0.77453 0.88871 0.44511 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.66799 0.33126 0.66717 1.00000
  Sm2 Sm 0.33201 0.66874 0.33283 1.00000
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