导航

HEAS Data Platform · 材料科学计算数据库

LaPr2(YHo2)2

Alexandria ALEX

Alex-ID: agm024284243 · 空间群: C2/m (#12)

基础信息

化学式
LaPr2(YHo2)2
Alex-ID
agm024284243
元素数
4
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
297.37
ų
晶胞参数 a
9.6094
Å
晶胞参数 b
9.6094
Å
晶胞参数 c
9.6331
Å
α 角
64.71
°
β 角
115.29
°
γ 角
158.21
°

组成

元素组成(原子分数)
组成信息
化学式
LaPr2(YHo2)2
La
1.00 · 11.1%
Pr
2.00 · 22.2%
Y
2.00 · 22.2%
Ho
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0030
eV/atom
形成能
-0.0046
eV/atom
校正后总能量
-45.7770
eV
原始总能量
-45.7770
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
11.9984
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D4_247_spg12

分解产物

PrYHo LaHo2

计算时间

2025-02-03 09:28:29

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: agm024284243).

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 agm024284243
data_agm024284243
_cell_length_a     9.60939
_cell_length_b     9.60939
_cell_length_c     9.63314
_cell_angle_alpha  64.71447
_cell_angle_beta   115.28553
_cell_angle_gamma  158.20634
_cell_volume       297.37229
_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 0.33291 0.66709 0.99702 1.00000
  Pr2 Pr 0.66709 0.33291 0.00298 1.00000
  Y1 Y 0.85321 0.14679 0.33799 1.00000
  Y2 Y 0.14679 0.85321 0.66201 1.00000
  Ho1 Ho 0.81436 0.18564 0.66159 1.00000
  Ho2 Ho 0.18564 0.81436 0.33841 1.00000
  Ho3 Ho 0.51913 0.48087 0.33687 1.00000
  Ho4 Ho 0.48087 0.51913 0.66313 1.00000
获取直接链接