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La2Pm5Er2

Alexandria ALEX

Alex-ID: agm009201593 · 空间群: C2/m (#12)

基础信息

化学式
La2Pm5Er2
Alex-ID
agm009201593
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
308.73
ų
晶胞参数 a
9.7016
Å
晶胞参数 b
9.7016
Å
晶胞参数 c
9.7662
Å
α 角
64.89
°
β 角
64.89
°
γ 角
21.87
°

组成

元素组成(原子分数)
组成信息
化学式
La2Pm5Er2
La
2.00 · 22.2%
Pm
5.00 · 55.6%
Er
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0184
eV/atom
形成能
0.0122
eV/atom
校正后总能量
-42.6239
eV
原始总能量
-42.6239
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
11.2000
总磁矩
-0.0002
μB

其他信息

原型 ID

A2B2C5_207_spg12

分解产物

PmEr2 LaPm Pm

计算时间

2024-05-14 09:37:29.366772

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: agm009201593).

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 agm009201593
data_agm009201593
_cell_length_a     9.70162
_cell_length_b     9.70162
_cell_length_c     9.76618
_cell_angle_alpha  64.88812
_cell_angle_beta   64.88812
_cell_angle_gamma  21.86737
_cell_volume       308.73363
_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 0.14533 0.14533 0.33757 1.00000
  La2 La 0.85467 0.85467 0.66243 1.00000
  Pm1 Pm 0.33472 0.33472 0.99775 1.00000
  Pm2 Pm 0.66528 0.66528 0.00225 1.00000
  Pm3 Pm 0.18379 0.18379 0.66853 1.00000
  Pm4 Pm 0.81621 0.81621 0.33147 1.00000
  Pm5 Pm 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.48240 0.48240 0.32809 1.00000
  Er2 Er 0.51760 0.51760 0.67191 1.00000
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