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PmSm4Er7

Alexandria ALEX

Alex-ID: agm006064293 · 空间群: P-1 (#2)

基础信息

化学式
PmSm4Er7
Alex-ID
agm006064293
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
386.86
ų
晶胞参数 a
6.8178
Å
晶胞参数 b
6.5477
Å
晶胞参数 c
11.8073
Å
α 角
74.92
°
β 角
49.49
°
γ 角
81.21
°

组成

元素组成(原子分数)
组成信息
化学式
PmSm4Er7
Pm
1.00 · 8.3%
Sm
4.00 · 33.3%
Er
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0925
eV/atom
形成能
0.0874
eV/atom
校正后总能量
-54.5360
eV
原始总能量
-54.5360
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0315
eV
费米能级态密度
19.4499
总磁矩
0.0001
μB

其他信息

原型 ID

AB4C7_203_spg2

分解产物

SmEr2 Pm2SmEr6 Sm

计算时间

2023-08-14 13:40:55.018995

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: agm006064293).

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 agm006064293
data_agm006064293
_cell_length_a     6.81782
_cell_length_b     6.54768
_cell_length_c     11.80726
_cell_angle_alpha  74.92188
_cell_angle_beta   49.49192
_cell_angle_gamma  81.21322
_cell_volume       386.85987
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.51881 0.63817 0.28760 1.00000
  Sm2 Sm 0.48119 0.36183 0.71240 1.00000
  Sm3 Sm 0.69621 0.83399 0.68981 1.00000
  Sm4 Sm 0.30379 0.16601 0.31019 1.00000
  Er1 Er 0.79951 0.51468 0.95074 1.00000
  Er2 Er 0.20049 0.48532 0.04926 1.00000
  Er3 Er 0.05868 0.31894 0.64342 1.00000
  Er4 Er 0.94132 0.68106 0.35658 1.00000
  Er5 Er 0.27934 0.81251 0.61532 1.00000
  Er6 Er 0.50000 0.00000 0.00000 1.00000
  Er7 Er 0.72066 0.18749 0.38468 1.00000
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