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La4PmSm2Er

Alexandria ALEX

Alex-ID: agm004771350 · 空间群: P4/mmm (#123)

基础信息

化学式
La4PmSm2Er
Alex-ID
agm004771350
元素数
4
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
279.99
ų
晶胞参数 a
5.2589
Å
晶胞参数 b
5.2241
Å
晶胞参数 c
11.4547
Å
α 角
62.83
°
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
La4PmSm2Er
La
4.00 · 50.0%
Pm
1.00 · 12.5%
Sm
2.00 · 25.0%
Er
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0244
eV/atom
形成能
0.0171
eV/atom
校正后总能量
-38.3331
eV
原始总能量
-38.3331
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
11.6874
总磁矩
-0.0003
μB

其他信息

原型 ID

ABC2D4_443_spg123

分解产物

La5Sm LaEr2 LaSm LaPm

计算时间

2022-07-16 18:20:08.423108

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: agm004771350).

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 agm004771350
data_agm004771350
_cell_length_a     5.25893
_cell_length_b     5.22412
_cell_length_c     11.45475
_cell_angle_alpha  62.83471
_cell_angle_beta   89.99961
_cell_angle_gamma  89.99964
_cell_volume       279.98590
_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 0.74844 0.75213 1.00000
  La2 La 1.00000 0.25157 0.24787 1.00000
  La3 La 0.50000 0.75210 0.24766 1.00000
  La4 La 0.50000 0.24790 0.75234 1.00000
  Pm1 Pm 0.00000 0.49999 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 1.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 1.00000 1.00000
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