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LaPmEr6

Alexandria ALEX

Alex-ID: agm005751850 · 空间群: C2/m (#12)

基础信息

化学式
LaPmEr6
Alex-ID
agm005751850
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
282.26
ų
晶胞参数 a
6.1584
Å
晶胞参数 b
6.1584
Å
晶胞参数 c
9.3220
Å
α 角
85.72
°
β 角
117.30
°
γ 角
114.76
°

组成

元素组成(原子分数)
组成信息
化学式
LaPmEr6
La
1.00 · 12.5%
Pm
1.00 · 12.5%
Er
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.3784
eV/atom
形成能
0.3714
eV/atom
校正后总能量
-34.0842
eV
原始总能量
-34.0842
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0231
eV
费米能级态密度
11.7674
总磁矩
-0.0007
μB

其他信息

原型 ID

ABC6_836_spg12

分解产物

PmEr8 Pm2Er7 LaEr2

计算时间

2023-07-24 23:20:02.574936

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: agm005751850).

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 agm005751850
data_agm005751850
_cell_length_a     6.15843
_cell_length_b     6.15843
_cell_length_c     9.32201
_cell_angle_alpha  85.71846
_cell_angle_beta   117.29814
_cell_angle_gamma  114.75854
_cell_volume       282.26040
_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 0.00000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.35656 0.45753 0.29744 1.00000
  Er2 Er 0.83991 0.94088 0.29744 1.00000
  Er3 Er 0.16009 0.05912 0.70256 1.00000
  Er4 Er 0.64344 0.54247 0.70256 1.00000
  Er5 Er 0.70157 0.37797 0.07954 1.00000
  Er6 Er 0.29843 0.62203 0.92046 1.00000
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