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SmHf3(MnN2)4

Alexandria ALEX

Alex-ID: agm045149665 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
SmHf3(MnN2)4
Alex-ID
agm045149665
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
180.25
ų
晶胞参数 a
6.2046
Å
晶胞参数 b
6.2046
Å
晶胞参数 c
6.2046
Å
α 角
63.03
°
β 角
63.03
°
γ 角
63.03
°

组成

元素组成（原子分数）
组成信息
化学式
SmHf3(MnN2)4
Sm
1.00 · 6.3%
Hf
3.00 · 18.8%
Mn
4.00 · 25.0%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1962
eV/atom
形成能
-1.0623
eV/atom
校正后总能量
-151.8795
eV
原始总能量
-151.8795
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
9.3181
总磁矩
14.5771
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

Sm2MnN3 SmHf4N6 Mn2N MnN

计算时间

2024-10-15 06:45:17.214862

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: agm045149665).

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 agm045149665
data_agm045149665
_cell_length_a     6.20464
_cell_length_b     6.20464
_cell_length_c     6.20464
_cell_angle_alpha  63.02778
_cell_angle_beta   63.02778
_cell_angle_gamma  63.02778
_cell_volume       180.25252
_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 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.50000 0.50000 0.00000 1.00000
  Hf2 Hf 0.00000 0.50000 0.50000 1.00000
  Hf3 Hf 0.50000 0.00000 0.50000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  Mn4 Mn 0.50000 0.00000 0.00000 1.00000
  N1 N 0.72485 0.26682 0.26682 1.00000
  N2 N 0.26682 0.26682 0.72485 1.00000
  N3 N 0.25067 0.25067 0.25067 1.00000
  N4 N 0.26682 0.72485 0.26682 1.00000
  N5 N 0.73318 0.27515 0.73318 1.00000
  N6 N 0.74933 0.74933 0.74933 1.00000
  N7 N 0.73318 0.73318 0.27515 1.00000
  N8 N 0.27515 0.73318 0.73318 1.00000
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