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Sm3W2N7

Alexandria ALEX

Alex-ID: agm003350982 · 空间群: Cmmm (#65)

基础信息

化学式
Sm3W2N7
Alex-ID
agm003350982
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
162.28
ų
晶胞参数 a
3.8815
Å
晶胞参数 b
4.0188
Å
晶胞参数 c
10.5955
Å
α 角
100.93
°
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
Sm3W2N7
Sm
3.00 · 25.0%
W
2.00 · 16.7%
N
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.3079
eV/atom
形成能
-0.9933
eV/atom
校正后总能量
-107.6637
eV
原始总能量
-107.6637
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0312
eV
费米能级态密度
1.4897
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_4_spg65

分解产物

SmWN3 Sm2WN4

计算时间

2022-02-03 01:07:28.771193

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: agm003350982).

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 agm003350982
data_agm003350982
_cell_length_a     3.88149
_cell_length_b     4.01883
_cell_length_c     10.59553
_cell_angle_alpha  100.93221
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.28084
_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 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.67813 0.35627 1.00000
  Sm3 Sm 0.50000 0.32187 0.64373 1.00000
  W1 W 0.00000 0.89975 0.79951 1.00000
  W2 W 0.00000 0.10025 0.20049 1.00000
  N1 N 0.00000 0.40424 0.80847 1.00000
  N2 N 0.00000 0.80404 0.60808 1.00000
  N3 N 0.00000 0.00000 0.00000 1.00000
  N4 N 0.00000 0.59576 0.19153 1.00000
  N5 N 0.50000 0.09858 0.19717 1.00000
  N6 N 0.50000 0.90142 0.80283 1.00000
  N7 N 0.00000 0.19596 0.39192 1.00000
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