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LaPr4DyTm2

Alexandria ALEX

Alex-ID: agm004771389 · 空间群: C2/m (#12)

基础信息

化学式
LaPr4DyTm2
Alex-ID
agm004771389
元素数
4
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
273.40
ų
晶胞参数 a
5.1699
Å
晶胞参数 b
6.2895
Å
晶胞参数 c
9.6358
Å
α 角
89.37
°
β 角
74.44
°
γ 角
65.73
°

组成

元素组成(原子分数)
组成信息
化学式
LaPr4DyTm2
La
1.00 · 12.5%
Pr
4.00 · 50.0%
Dy
1.00 · 12.5%
Tm
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0296
eV/atom
形成能
0.0247
eV/atom
校正后总能量
-37.4127
eV
原始总能量
-37.4127
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0296
eV
费米能级态密度
12.0406
总磁矩
-0.0002
μB

其他信息

原型 ID

ABC2D4_445_spg12

分解产物

La3Pr5 PrDy5 Pr DyTm5

计算时间

2022-07-16 19:11:27.836351

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: agm004771389).

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 agm004771389
data_agm004771389
_cell_length_a     5.16993
_cell_length_b     6.28946
_cell_length_c     9.63582
_cell_angle_alpha  89.36557
_cell_angle_beta   74.43887
_cell_angle_gamma  65.73236
_cell_volume       273.40218
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.12526 0.12539 0.62409 1.00000
  Pr2 Pr 0.37542 0.37612 0.87304 1.00000
  Pr3 Pr 0.87474 0.87461 0.37591 1.00000
  Pr4 Pr 0.62458 0.62388 0.12696 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.75351 0.74663 0.74635 1.00000
  Tm2 Tm 0.24649 0.25337 0.25365 1.00000
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