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LaPm4Pr

Alexandria ALEX

Alex-ID: agm005750039 · 空间群: C2/m (#12)

基础信息

化学式
LaPm4Pr
Alex-ID
agm005750039
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
212.61
ų
晶胞参数 a
6.5733
Å
晶胞参数 b
6.5733
Å
晶胞参数 c
6.1255
Å
α 角
89.71
°
β 角
89.71
°
γ 角
53.45
°

组成

元素组成(原子分数)
组成信息
化学式
LaPm4Pr
La
1.00 · 16.7%
Pm
4.00 · 66.7%
Pr
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.0918
eV/atom
形成能
0.0872
eV/atom
校正后总能量
-28.1908
eV
原始总能量
-28.1908
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
9.4407
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1111_spg65

分解产物

LaPm Pm2Pr Pm

计算时间

2023-07-28 21:26:16.904283

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: agm005750039).

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 agm005750039
data_agm005750039
_cell_length_a     6.57330
_cell_length_b     6.57329
_cell_length_c     6.12554
_cell_angle_alpha  89.70975
_cell_angle_beta   89.70976
_cell_angle_gamma  53.44511
_cell_volume       212.60515
_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
  Pm1 Pm 0.32182 0.32182 0.94660 1.00000
  Pm2 Pm 0.67818 0.67818 0.05340 1.00000
  Pm3 Pm 0.82134 0.82134 0.55275 1.00000
  Pm4 Pm 0.17866 0.17866 0.44725 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
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