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La2NdSm7Tl2

Alexandria ALEX

Alex-ID: agm004593683 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
La2NdSm7Tl2
Alex-ID
agm004593683
元素数
4
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
404.98
ų
晶胞参数 a
6.1941
Å
晶胞参数 b
6.1941
Å
晶胞参数 c
15.2328
Å
α 角
56.48
°
β 角
56.48
°
γ 角
68.96
°

组成

元素组成（原子分数）
组成信息
化学式
La2NdSm7Tl2
La
2.00 · 16.7%
Nd
1.00 · 8.3%
Sm
7.00 · 58.3%
Tl
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1286
eV/atom
形成能
-0.0219
eV/atom
校正后总能量
-52.6871
eV
原始总能量
-52.6871
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
23.3069
总磁矩
0.0021
μB

其他信息

原型 ID

AB2C2D7_180_spg65

分解产物

Nd5Tl3 Sm5Tl3 La5Tl3 Sm

计算时间

2022-06-25 13:55:55.251226

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: agm004593683).

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 agm004593683
data_agm004593683
_cell_length_a     6.19414
_cell_length_b     6.19414
_cell_length_c     15.23283
_cell_angle_alpha  56.47985
_cell_angle_beta   56.47985
_cell_angle_gamma  68.96053
_cell_volume       404.98290
_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 0.85206 0.85206 0.64804 1.00000
  La2 La 0.14794 0.14794 0.35196 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.31330 0.31330 0.49966 1.00000
  Sm3 Sm 0.68670 0.68670 0.50034 1.00000
  Sm4 Sm 0.82985 0.32992 0.17022 1.00000
  Sm5 Sm 0.32992 0.82985 0.17022 1.00000
  Sm6 Sm 0.67008 0.17015 0.82978 1.00000
  Sm7 Sm 0.17015 0.67008 0.82978 1.00000
  Tl1 Tl 0.72324 0.72324 0.27717 1.00000
  Tl2 Tl 0.27676 0.27676 0.72283 1.00000
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