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Pm4Sm5Sc2

Alexandria ALEX

Alex-ID: agm005643234 · 空间群: C2/m (#12)

基础信息

化学式
Pm4Sm5Sc2
Alex-ID
agm005643234
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
361.58
ų
晶胞参数 a
3.5990
Å
晶胞参数 b
11.5347
Å
晶胞参数 c
12.1114
Å
α 角
129.63
°
β 角
98.57
°
γ 角
98.96
°

组成

元素组成(原子分数)
组成信息
化学式
Pm4Sm5Sc2
Pm
4.00 · 36.4%
Sm
5.00 · 45.5%
Sc
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1076
eV/atom
形成能
0.1062
eV/atom
校正后总能量
-54.1146
eV
原始总能量
-54.1146
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
16.2594
总磁矩
0.0001
μB

其他信息

原型 ID

A2B4C5_923_spg2

分解产物

Pm PmSm2 Sc

计算时间

2023-06-24 08:23:23.627072

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: agm005643234).

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 agm005643234
data_agm005643234
_cell_length_a     3.59897
_cell_length_b     11.53466
_cell_length_c     12.11144
_cell_angle_alpha  129.62618
_cell_angle_beta   98.56759
_cell_angle_gamma  98.96025
_cell_volume       361.58118
_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 0.98886 0.60959 0.36726 1.00000
  Pm2 Pm 0.84085 0.71485 0.96670 1.00000
  Pm3 Pm 0.01114 0.39041 0.63274 1.00000
  Pm4 Pm 0.15915 0.28515 0.03330 1.00000
  Sm1 Sm 0.18097 0.00412 0.36059 1.00000
  Sm2 Sm 0.81903 0.99588 0.63941 1.00000
  Sm3 Sm 0.31446 0.30083 0.32822 1.00000
  Sm4 Sm 0.50000 0.00000 0.00000 1.00000
  Sm5 Sm 0.68554 0.69917 0.67178 1.00000
  Sc1 Sc 0.39926 0.64680 0.15233 1.00000
  Sc2 Sc 0.60074 0.35320 0.84767 1.00000
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