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La2Sm7TmTl2

Alexandria ALEX

Alex-ID: agm004593695 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
La2Sm7TmTl2
Alex-ID
agm004593695
元素数
4
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
389.11
ų
晶胞参数 a
4.9165
Å
晶胞参数 b
4.9165
Å
晶胞参数 c
17.5581
Å
α 角
73.48
°
β 角
73.48
°
γ 角
89.09
°

组成

元素组成（原子分数）
组成信息
化学式
La2Sm7TmTl2
La
2.00 · 16.7%
Sm
7.00 · 58.3%
Tm
1.00 · 8.3%
Tl
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1325
eV/atom
形成能
-0.0181
eV/atom
校正后总能量
-52.3412
eV
原始总能量
-52.3412
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
17.8504
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_155_spg65

分解产物

SmTm2 Sm5Tl3 La5Tl3 Sm

计算时间

2022-06-25 13:44:17.447168

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: agm004593695).

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 agm004593695
data_agm004593695
_cell_length_a     4.91648
_cell_length_b     4.91647
_cell_length_c     17.55806
_cell_angle_alpha  73.47907
_cell_angle_beta   73.47899
_cell_angle_gamma  89.09217
_cell_volume       389.11194
_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 0.82984 0.82984 0.66926 1.00000
  La2 La 0.17016 0.17016 0.33074 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.27422 0.27423 0.50002 1.00000
  Sm3 Sm 0.72578 0.72577 0.49998 1.00000
  Sm4 Sm 0.83654 0.33654 0.16372 1.00000
  Sm5 Sm 0.33654 0.83654 0.16372 1.00000
  Sm6 Sm 0.66346 0.16346 0.83628 1.00000
  Sm7 Sm 0.16346 0.66346 0.83628 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.68325 0.68325 0.31775 1.00000
  Tl2 Tl 0.31675 0.31675 0.68225 1.00000
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