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Pm3Sm3Er8

Alexandria ALEX

Alex-ID: agm005693159 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Pm3Sm3Er8
Alex-ID
agm005693159
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
457.42
ų
晶胞参数 a
5.6447
Å
晶胞参数 b
9.6844
Å
晶胞参数 c
9.6844
Å
α 角
102.45
°
β 角
73.03
°
γ 角
73.03
°

组成

元素组成（原子分数）
组成信息
化学式
Pm3Sm3Er8
Pm
3.00 · 21.4%
Sm
3.00 · 21.4%
Er
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1197
eV/atom
形成能
0.1134
eV/atom
校正后总能量
-63.3375
eV
原始总能量
-63.3375
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0024
eV
费米能级态密度
22.3423
总磁矩
0.0002
μB

其他信息

原型 ID

A3B3C8_31_spg71

分解产物

Pm2SmEr6 PmSm2 Sm

计算时间

2023-06-29 11:03:33.847018

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: agm005693159).

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 agm005693159
data_agm005693159
_cell_length_a     5.64471
_cell_length_b     9.68440
_cell_length_c     9.68438
_cell_angle_alpha  102.44655
_cell_angle_beta   73.03419
_cell_angle_gamma  73.03421
_cell_volume       457.42054
_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 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.81388 0.18612 1.00000
  Pm3 Pm 1.00000 0.18612 0.81388 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.80053 0.19977 0.19977 1.00000
  Sm3 Sm 0.19947 0.80023 0.80023 1.00000
  Er1 Er 0.66095 0.11844 0.55937 1.00000
  Er2 Er 0.33905 0.88156 0.44063 1.00000
  Er3 Er 0.66095 0.55937 0.11844 1.00000
  Er4 Er 0.33905 0.44063 0.88156 1.00000
  Er5 Er 0.84121 0.76174 0.55619 1.00000
  Er6 Er 0.15879 0.23826 0.44381 1.00000
  Er7 Er 0.84121 0.55619 0.76174 1.00000
  Er8 Er 0.15879 0.44381 0.23826 1.00000
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