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PmSm3Sn2N

Alexandria ALEX

Alex-ID: agm051046352 · 空间群: Immm (#71)

基础信息

化学式
PmSm3Sn2N
Alex-ID
agm051046352
元素数
4
位点数
7
空间群
Immm (#71)
晶系
orthorhombic
体积
192.26
ų
晶胞参数 a
8.8664
Å
晶胞参数 b
8.8664
Å
晶胞参数 c
4.8374
Å
α 角
74.19
°
β 角
105.81
°
γ 角
148.19
°

组成

元素组成(原子分数)
组成信息
化学式
PmSm3Sn2N
Pm
1.00 · 14.3%
Sm
3.00 · 42.9%
Sn
2.00 · 28.6%
N
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0523
eV/atom
形成能
-0.9531
eV/atom
校正后总能量
-41.5513
eV
原始总能量
-41.5513
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
5.2244
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D3_182_spg12

分解产物

Pm5Sn3N Sm5Sn3N Sm3SnN

计算时间

2025-06-25 04:08:21

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: agm051046352).

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 agm051046352
data_agm051046352
_cell_length_a     8.86639
_cell_length_b     8.86639
_cell_length_c     4.83736
_cell_angle_alpha  74.19337
_cell_angle_beta   105.80663
_cell_angle_gamma  148.18557
_cell_volume       192.26241
_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 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.83941 0.16059 0.33963 1.00000
  Sm3 Sm 0.16059 0.83941 0.66037 1.00000
  Sn1 Sn 0.35826 0.64174 0.85850 1.00000
  Sn2 Sn 0.64174 0.35826 0.14150 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
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