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Pm2SmYIn4

Alexandria ALEX

Alex-ID: agm040494618 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Pm2SmYIn4
Alex-ID
agm040494618
元素数
4
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
447.41
ų
晶胞参数 a
7.6514
Å
晶胞参数 b
7.6514
Å
晶胞参数 c
7.6423
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
Pm2SmYIn4
Pm
4.00 · 25.0%
Sm
2.00 · 12.5%
Y
2.00 · 12.5%
In
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0012
eV/atom
形成能
-0.4814
eV/atom
校正后总能量
-71.2349
eV
原始总能量
-71.2349
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0094
eV
费米能级态密度
9.5910
总磁矩
0.0013
μB

其他信息

原型 ID

ABC2D4_888_spg123

分解产物

Pm2SmIn3 PmYIn2 PmSm2In3

计算时间

2024-11-26 12:53:33.156265

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: agm040494618).

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 agm040494618
data_agm040494618
_cell_length_a     7.65137
_cell_length_b     7.65137
_cell_length_c     7.64233
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       447.40867
_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 0.50000 0.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.00000 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Pm4 Pm 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  In1 In 0.24553 0.24553 0.25091 1.00000
  In2 In 0.24553 0.24553 0.74909 1.00000
  In3 In 0.75447 0.75447 0.25091 1.00000
  In4 In 0.75447 0.75447 0.74909 1.00000
  In5 In 0.24553 0.75447 0.25091 1.00000
  In6 In 0.75447 0.24553 0.25091 1.00000
  In7 In 0.24553 0.75447 0.74909 1.00000
  In8 In 0.75447 0.24553 0.74909 1.00000
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