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SmPuHfN3

Alexandria ALEX

Alex-ID: agm005040802 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
SmPuHfN3
Alex-ID
agm005040802
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
199.35
ų
晶胞参数 a
3.3516
Å
晶胞参数 b
6.7070
Å
晶胞参数 c
8.9895
Å
α 角
80.57
°
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
SmPuHfN3
Sm
2.00 · 16.7%
Pu
2.00 · 16.7%
Hf
2.00 · 16.7%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.2178
eV/atom
形成能
-1.5180
eV/atom
校正后总能量
-123.9491
eV
原始总能量
-123.9491
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0193
eV
费米能级态密度
12.8974
总磁矩
11.2159
μB

其他信息

原型 ID

ABCD3_393_spg11

分解产物

PuHfN2 SmHfN2 Sm3PuN4

计算时间

2022-07-09 06:30:43.375663

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: agm005040802).

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 agm005040802
data_agm005040802
_cell_length_a     3.35157
_cell_length_b     6.70699
_cell_length_c     8.98953
_cell_angle_alpha  80.57273
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.34614
_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 0.75000 0.90252 0.85561 1.00000
  Sm2 Sm 0.25000 0.09748 0.14439 1.00000
  Pu1 Pu 0.25000 0.27361 0.55941 1.00000
  Pu2 Pu 0.75000 0.72639 0.44059 1.00000
  Hf1 Hf 0.25000 0.58965 0.13222 1.00000
  Hf2 Hf 0.75000 0.41035 0.86778 1.00000
  N1 N 0.25000 0.54566 0.37538 1.00000
  N2 N 0.75000 0.82105 0.13168 1.00000
  N3 N 0.75000 0.36604 0.11554 1.00000
  N4 N 0.75000 0.45434 0.62462 1.00000
  N5 N 0.25000 0.63396 0.88446 1.00000
  N6 N 0.25000 0.17895 0.86832 1.00000
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