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LaPm(Pr2Er)2

Alexandria ALEX

Alex-ID: agm004771398 · 空间群: P2/m (#10)

基础信息

化学式
LaPm(Pr2Er)2
Alex-ID
agm004771398
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
276.86
ų
晶胞参数 a
3.6770
Å
晶胞参数 b
6.3148
Å
晶胞参数 c
12.1127
Å
α 角
79.87
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LaPm(Pr2Er)2
La
1.00 · 12.5%
Pm
1.00 · 12.5%
Pr
4.00 · 50.0%
Er
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0240
eV/atom
形成能
0.0194
eV/atom
校正后总能量
-37.7846
eV
原始总能量
-37.7846
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0146
eV
费米能级态密度
11.6419
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2D4_449_spg10

分解产物

Pm2PrEr6 La3Pr5 Pm2Pr Pr

计算时间

2022-07-16 19:19:56.844616

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: agm004771398).

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 agm004771398
data_agm004771398
_cell_length_a     3.67698
_cell_length_b     6.31476
_cell_length_c     12.11275
_cell_angle_alpha  79.86636
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99979
_cell_volume       276.86150
_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 0.50000 0.50000 1.00000 1.00000
  Pm1 Pm 0.00000 0.49999 0.50000 1.00000
  Pr1 Pr 0.00000 0.75290 0.74610 1.00000
  Pr2 Pr 1.00000 0.24710 0.25390 1.00000
  Pr3 Pr 0.50000 0.75115 0.24902 1.00000
  Pr4 Pr 0.50000 0.24885 0.75098 1.00000
  Er1 Er 0.00000 0.00000 1.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
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