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Pm5Sm2Y5

Alexandria ALEX

Alex-ID: agm005644475 · 空间群: C2/m (#12)

基础信息

化学式
Pm5Sm2Y5
Alex-ID
agm005644475
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
400.34
ų
晶胞参数 a
5.1080
Å
晶胞参数 b
10.8425
Å
晶胞参数 c
8.0781
Å
α 角
98.49
°
β 角
71.57
°
γ 角
76.38
°

组成

元素组成(原子分数)
组成信息
化学式
Pm5Sm2Y5
Pm
5.00 · 41.7%
Sm
2.00 · 16.7%
Y
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0225
eV/atom
形成能
0.0150
eV/atom
校正后总能量
-65.3354
eV
原始总能量
-65.3354
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
17.9552
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_18_spg12

分解产物

Pm3SmY4 Pm5Y PmSm2

计算时间

2023-06-19 13:49:23.949049

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: agm005644475).

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 agm005644475
data_agm005644475
_cell_length_a     5.10797
_cell_length_b     10.84245
_cell_length_c     8.07807
_cell_angle_alpha  98.49209
_cell_angle_beta   71.56897
_cell_angle_gamma  76.37570
_cell_volume       400.34403
_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 0.66712 0.24987 0.41589 1.00000
  Pm2 Pm 0.00001 0.24965 0.75033 1.00000
  Pm3 Pm 0.99999 0.75035 0.24967 1.00000
  Pm4 Pm 0.33288 0.75013 0.58411 1.00000
  Pm5 Pm 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.33342 0.50007 0.83309 1.00000
  Sm2 Sm 0.66658 0.49993 0.16691 1.00000
  Y1 Y 0.00000 0.50000 0.50000 1.00000
  Y2 Y 0.66672 0.74995 0.91660 1.00000
  Y3 Y 0.33356 0.99967 0.33321 1.00000
  Y4 Y 0.66644 0.00033 0.66679 1.00000
  Y5 Y 0.33328 0.25005 0.08340 1.00000
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