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Sm4N2O3

Alexandria ALEX

Alex-ID: agm005688044 · 空间群: C2/m (#12)

基础信息

化学式
Sm4N2O3
Alex-ID
agm005688044
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
157.43
ų
晶胞参数 a
3.5454
Å
晶胞参数 b
6.1195
Å
晶胞参数 c
7.8334
Å
α 角
80.16
°
β 角
76.92
°
γ 角
73.16
°

组成

元素组成(原子分数)
组成信息
化学式
Sm4N2O3
Sm
4.00 · 44.4%
N
2.00 · 22.2%
O
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.1639
eV/atom
形成能
-2.7220
eV/atom
校正后总能量
-74.1718
eV
原始总能量
-72.0650
eV

电子结构

间接带隙
1.7124
eV
直接带隙
1.8068
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_992_spg12

分解产物

Sm2O3 SmN

计算时间

2023-06-27 18:22:56.133254

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: agm005688044).

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 agm005688044
data_agm005688044
_cell_length_a     3.54539
_cell_length_b     6.11950
_cell_length_c     7.83337
_cell_angle_alpha  80.15528
_cell_angle_beta   76.92063
_cell_angle_gamma  73.16121
_cell_volume       157.42974
_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 0.75353 0.15731 0.33564 1.00000
  Sm2 Sm 0.24647 0.84269 0.66436 1.00000
  Sm3 Sm 0.41857 0.28020 0.88266 1.00000
  Sm4 Sm 0.58143 0.71980 0.11734 1.00000
  N1 N 0.63366 0.09380 0.63888 1.00000
  N2 N 0.36634 0.90620 0.36112 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.18882 0.44834 0.17403 1.00000
  O3 O 0.81118 0.55166 0.82597 1.00000
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