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PmSm2Y2Sc

Alexandria ALEX

Alex-ID: agm004738017 · 空间群: Pmma (#51)

Alexandria Database API

基础信息

化学式
PmSm2Y2Sc
Alex-ID
agm004738017
元素数
4
位点数
12
空间群
Pmma (#51)
晶系
orthorhombic
体积
380.61
ų
晶胞参数 a
5.6142
Å
晶胞参数 b
6.9998
Å
晶胞参数 c
9.6852
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
PmSm2Y2Sc
Pm
2.00 · 16.7%
Sm
4.00 · 33.3%
Y
4.00 · 33.3%
Sc
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0804
eV/atom
形成能
0.0750
eV/atom
校正后总能量
-66.0103
eV
原始总能量
-66.0103
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
21.4964
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D2_280_spg26

分解产物

Pm3SmY4 Sm2Y PmSm2 Sc

计算时间

2022-07-12 03:25:46.705108

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: agm004738017).

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 agm004738017
data_agm004738017
_cell_length_a     5.61422
_cell_length_b     6.99976
_cell_length_c     9.68525
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       380.61301
_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 0.00763 0.50005 1.00000
  Pm2 Pm 0.00000 0.50763 0.49995 1.00000
  Sm1 Sm 0.00000 0.25748 0.82807 1.00000
  Sm2 Sm 0.50000 0.25771 0.33737 1.00000
  Sm3 Sm 0.00000 0.75748 0.17193 1.00000
  Sm4 Sm 0.50000 0.75771 0.66263 1.00000
  Y1 Y 0.50000 0.00754 0.99992 1.00000
  Y2 Y 0.00000 0.25736 0.16296 1.00000
  Y3 Y 0.50000 0.50754 0.00008 1.00000
  Y4 Y 0.00000 0.75736 0.83704 1.00000
  Sc1 Sc 0.50000 0.25789 0.67105 1.00000
  Sc2 Sc 0.50000 0.75789 0.32895 1.00000
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