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Sm2PuCrN5

Alexandria ALEX

Alex-ID: agm005164239 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Sm2PuCrN5
Alex-ID
agm005164239
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
241.63
ų
晶胞参数 a
3.4166
Å
晶胞参数 b
7.0846
Å
晶胞参数 c
10.2861
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.95
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2PuCrN5
Sm
4.00 · 22.2%
Pu
2.00 · 11.1%
Cr
2.00 · 11.1%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0687
eV/atom
形成能
-1.2869
eV/atom
校正后总能量
-169.4945
eV
原始总能量
-169.4945
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0126
eV
费米能级态密度
12.6356
总磁矩
10.0071
μB

其他信息

原型 ID

ABC2D5_216_spg36

分解产物

Pu3(CrN3)2 Sm4PuN5 Sm2CrN4 Pu3CrN6

计算时间

2023-01-16 18:54:00.048707

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: agm005164239).

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 agm005164239
data_agm005164239
_cell_length_a     3.41660
_cell_length_b     7.08459
_cell_length_c     10.28610
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.95319
_cell_volume       241.63075
_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 0.86369 0.72739 0.80180 1.00000
  Sm2 Sm 0.10914 0.21828 0.69406 1.00000
  Sm3 Sm 0.13631 0.27261 0.30180 1.00000
  Sm4 Sm 0.89086 0.78172 0.19406 1.00000
  Pu1 Pu 0.79296 0.58593 0.50875 1.00000
  Pu2 Pu 0.20704 0.41407 0.00875 1.00000
  Cr1 Cr 0.50890 0.01780 0.96428 1.00000
  Cr2 Cr 0.49110 0.98220 0.46428 1.00000
  N1 N 0.37447 0.74894 0.00600 1.00000
  N2 N 0.68715 0.37430 0.87651 1.00000
  N3 N 0.49201 0.98402 0.79088 1.00000
  N4 N 0.28524 0.57047 0.64923 1.00000
  N5 N 0.95925 0.91850 0.53246 1.00000
  N6 N 0.62553 0.25106 0.50600 1.00000
  N7 N 0.31285 0.62570 0.37651 1.00000
  N8 N 0.50799 0.01598 0.29088 1.00000
  N9 N 0.71476 0.42953 0.14923 1.00000
  N10 N 0.04075 0.08150 0.03246 1.00000
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