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Sm2PuPtN4

Alexandria ALEX

Alex-ID: agm004775982 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Sm2PuPtN4
Alex-ID
agm004775982
元素数
4
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
238.89
ų
晶胞参数 a
3.4063
Å
晶胞参数 b
6.0844
Å
晶胞参数 c
12.0068
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.26
°

组成

元素组成（原子分数）
组成信息
化学式
Sm2PuPtN4
Sm
4.00 · 25.0%
Pu
2.00 · 12.5%
Pt
2.00 · 12.5%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.4019
eV/atom
形成能
-0.9330
eV/atom
校正后总能量
-138.2812
eV
原始总能量
-138.2812
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0101
eV
费米能级态密度
14.7809
总磁矩
6.1486
μB

其他信息

原型 ID

ABC2D4_342_spg63

分解产物

SmPt5 Sm2PtN2 SmN6 Pu2N3

计算时间

2022-07-18 11:47:44.540406

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: agm004775982).

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 agm004775982
data_agm004775982
_cell_length_a     3.40627
_cell_length_b     6.08441
_cell_length_c     12.00679
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.25531
_cell_volume       238.89494
_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
  Sm1 Sm 0.37112 0.74223 0.55086 1.00000
  Sm2 Sm 0.62888 0.25777 0.05086 1.00000
  Sm3 Sm 0.62888 0.25777 0.44914 1.00000
  Sm4 Sm 0.37112 0.74223 0.94914 1.00000
  Pu1 Pu 0.11647 0.23294 0.75000 1.00000
  Pu2 Pu 0.88353 0.76706 0.25000 1.00000
  Pt1 Pt 0.85270 0.70539 0.75000 1.00000
  Pt2 Pt 0.14730 0.29461 0.25000 1.00000
  N1 N 0.28646 0.57292 0.13437 1.00000
  N2 N 0.71354 0.42708 0.63437 1.00000
  N3 N 0.71354 0.42708 0.86563 1.00000
  N4 N 0.28646 0.57292 0.36563 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.47523 0.95045 0.75000 1.00000
  N8 N 0.52477 0.04955 0.25000 1.00000
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