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LaSmDy5Tm2

Alexandria ALEX

Alex-ID: agm005164789 · 空间群: Cmc2_1 (#36)

基础信息

化学式
LaSmDy5Tm2
Alex-ID
agm005164789
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
588.58
ų
晶胞参数 a
5.6132
Å
晶胞参数 b
10.3131
Å
晶胞参数 c
10.5660
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.79
°

组成

元素组成(原子分数)
组成信息
化学式
LaSmDy5Tm2
La
2.00 · 11.1%
Sm
2.00 · 11.1%
Dy
10.00 · 55.6%
Tm
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1738
eV/atom
形成能
0.1680
eV/atom
校正后总能量
-80.2019
eV
原始总能量
-80.2019
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0040
eV
费米能级态密度
28.3511
总磁矩
0.0009
μB

其他信息

原型 ID

ABC2D5_204_spg36

分解产物

LaDy4 SmDy5 LaSm DyTm5

计算时间

2023-01-08 08:18:21.879958

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: agm005164789).

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 agm005164789
data_agm005164789
_cell_length_a     5.61322
_cell_length_b     10.31312
_cell_length_c     10.56604
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.79166
_cell_volume       588.58057
_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 0.58171 0.16343 0.94728 1.00000
  La2 La 0.41829 0.83657 0.44728 1.00000
  Sm1 Sm 0.79970 0.59939 0.51303 1.00000
  Sm2 Sm 0.20030 0.40061 0.01303 1.00000
  Dy1 Dy 0.38857 0.77713 0.02467 1.00000
  Dy2 Dy 0.71931 0.43861 0.81281 1.00000
  Dy3 Dy 0.47800 0.95601 0.73580 1.00000
  Dy4 Dy 0.29759 0.59517 0.70944 1.00000
  Dy5 Dy 0.98346 0.96692 0.52668 1.00000
  Dy6 Dy 0.61143 0.22287 0.52467 1.00000
  Dy7 Dy 0.28069 0.56139 0.31281 1.00000
  Dy8 Dy 0.52200 0.04399 0.23580 1.00000
  Dy9 Dy 0.70241 0.40483 0.20944 1.00000
  Dy10 Dy 0.01654 0.03308 0.02668 1.00000
  Tm1 Tm 0.88659 0.77318 0.82011 1.00000
  Tm2 Tm 0.11111 0.22221 0.73414 1.00000
  Tm3 Tm 0.11341 0.22682 0.32011 1.00000
  Tm4 Tm 0.88889 0.77779 0.23414 1.00000
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