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Pm8Sm2Sc3

Alexandria ALEX

Alex-ID: agm005606248 · 空间群: C2/m (#12)

基础信息

化学式
Pm8Sm2Sc3
Alex-ID
agm005606248
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
421.10
ų
晶胞参数 a
5.9866
Å
晶胞参数 b
8.7960
Å
晶胞参数 c
8.7960
Å
α 角
81.20
°
β 角
72.69
°
γ 角
72.69
°

组成

元素组成(原子分数)
组成信息
化学式
Pm8Sm2Sc3
Pm
8.00 · 61.5%
Sm
2.00 · 15.4%
Sc
3.00 · 23.1%

能量与稳定性

凸包上方能量
0.1800
eV/atom
形成能
0.1796
eV/atom
校正后总能量
-64.1120
eV
原始总能量
-64.1120
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
19.5914
总磁矩
0.0008
μB

其他信息

原型 ID

A2B3C8_237_spg12

分解产物

Pm PmSm2 Sc

计算时间

2023-06-16 08:54:51.535784

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: agm005606248).

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 agm005606248
data_agm005606248
_cell_length_a     5.98656
_cell_length_b     8.79605
_cell_length_c     8.79605
_cell_angle_alpha  81.19654
_cell_angle_beta   72.68526
_cell_angle_gamma  72.68526
_cell_volume       421.09760
_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 0.23439 0.58414 0.58414 1.00000
  Pm2 Pm 0.76561 0.41586 0.41586 1.00000
  Pm3 Pm 0.88486 0.13601 0.13601 1.00000
  Pm4 Pm 0.11514 0.86399 0.86399 1.00000
  Pm5 Pm 0.64734 0.61164 0.08030 1.00000
  Pm6 Pm 0.64734 0.08030 0.61164 1.00000
  Pm7 Pm 0.35266 0.91970 0.38836 1.00000
  Pm8 Pm 0.35266 0.38836 0.91970 1.00000
  Sm1 Sm 0.33185 0.31650 0.31650 1.00000
  Sm2 Sm 0.66815 0.68350 0.68350 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 1.00000 0.26485 0.73515 1.00000
  Sc3 Sc 0.00000 0.73515 0.26485 1.00000
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