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La2Sm3Dy5

Alexandria ALEX

Alex-ID: agm003345136 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式
La2Sm3Dy5
Alex-ID
agm003345136
元素数
3
位点数
20
空间群
Ibam (#72)
晶系
orthorhombic
体积
712.17
ų
晶胞参数 a
6.8449
Å
晶胞参数 b
12.3830
Å
晶胞参数 c
12.3830
Å
α 角
45.33
°
β 角
73.96
°
γ 角
73.96
°

组成

元素组成（原子分数）
组成信息
化学式
La2Sm3Dy5
La
4.00 · 20.0%
Sm
6.00 · 30.0%
Dy
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.3936
eV/atom
形成能
0.3883
eV/atom
校正后总能量
-86.3222
eV
原始总能量
-86.3222
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0043
eV
费米能级态密度
30.6768
总磁矩
-0.0001
μB

其他信息

原型 ID

A2B3C5_151_spg72

分解产物

SmDy5 LaSm

计算时间

2022-01-30 22:12:54.868532

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: agm003345136).

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 agm003345136
data_agm003345136
_cell_length_a     6.84492
_cell_length_b     12.38298
_cell_length_c     12.38298
_cell_angle_alpha  45.33008
_cell_angle_beta   73.95551
_cell_angle_gamma  73.95549
_cell_volume       712.16691
_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 0.12368 0.76521 0.98743 1.00000
  La2 La 0.87632 0.23479 0.01257 1.00000
  La3 La 0.62368 0.98743 0.76521 1.00000
  La4 La 0.37632 0.01257 0.23479 1.00000
  Sm1 Sm 0.25000 0.00000 0.00000 1.00000
  Sm2 Sm 0.75000 0.00000 0.00000 1.00000
  Sm3 Sm 0.37110 0.38030 0.87750 1.00000
  Sm4 Sm 0.62890 0.61970 0.12250 1.00000
  Sm5 Sm 0.87110 0.87750 0.38030 1.00000
  Sm6 Sm 0.12890 0.12250 0.61970 1.00000
  Dy1 Dy 0.25000 0.50000 0.50000 1.00000
  Dy2 Dy 0.75000 0.50000 0.50000 1.00000
  Dy3 Dy 0.50068 0.74932 0.74932 1.00000
  Dy4 Dy 0.99932 0.25068 0.25068 1.00000
  Dy5 Dy 0.49932 0.25068 0.25068 1.00000
  Dy6 Dy 0.00068 0.74932 0.74932 1.00000
  Dy7 Dy 0.12560 0.45830 0.29051 1.00000
  Dy8 Dy 0.87440 0.54170 0.70949 1.00000
  Dy9 Dy 0.62560 0.29051 0.45830 1.00000
  Dy10 Dy 0.37440 0.70949 0.54170 1.00000
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