SmFeC6(N3O2)2

Alexandria ALEX

Alex-ID: agm005236468 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

SmFeC6(N3O2)2

Alex-ID

agm005236468

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

678.55

Å³

晶胞参数 a

7.7033

晶胞参数 b

7.7033

晶胞参数 c

13.1671

α 角

90.00

β 角

90.00

γ 角

119.72

组成

元素组成（原子分数）

组成信息

化学式

SmFeC6(N3O2)2

2.00 · 5.6%

12.00 · 33.3%

8.00 · 22.2%

能量与稳定性

凸包上方能量

1.0125

eV/atom

形成能

0.0222

eV/atom

校正后总能量

-271.3549

原始总能量

-260.2705

电子结构

间接带隙

1.5842

直接带隙

1.5956

费米能级态密度

-0.0002

总磁矩

2.0324

μB

其他信息

原型 ID

ABC4D6E6_0_spg63

分解产物

Sm2C(NO)2 FeCO3 N2 C

计算时间

2024-11-12 03:33:11

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: agm005236468).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005236468
data_agm005236468
_cell_length_a     7.70326
_cell_length_b     7.70326
_cell_length_c     13.16715
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.72153
_cell_volume       678.55173
_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 0.33458 0.66542 0.25000 1.00000
  Sm2 Sm 0.66542 0.33458 0.75000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  C1 C 0.75975 0.87965 0.41734 1.00000
  C2 C 0.87965 0.75975 0.58266 1.00000
  C3 C 0.75975 0.87965 0.08266 1.00000
  C4 C 0.87965 0.75975 0.91734 1.00000
  C5 C 0.24025 0.12035 0.58266 1.00000
  C6 C 0.12035 0.24025 0.41734 1.00000
  C7 C 0.24025 0.12035 0.91734 1.00000
  C8 C 0.12035 0.24025 0.08266 1.00000
  C9 C 0.12114 0.87886 0.41808 1.00000
  C10 C 0.87886 0.12114 0.58192 1.00000
  C11 C 0.12114 0.87886 0.08192 1.00000
  C12 C 0.87886 0.12114 0.91808 1.00000
  N1 N 0.61724 0.80762 0.36580 1.00000
  N2 N 0.80762 0.61724 0.63420 1.00000
  N3 N 0.61724 0.80762 0.13420 1.00000
  N4 N 0.80762 0.61724 0.86580 1.00000
  N5 N 0.38276 0.19238 0.63420 1.00000
  N6 N 0.19238 0.38276 0.36580 1.00000
  N7 N 0.38276 0.19238 0.86580 1.00000
  N8 N 0.19238 0.38276 0.13420 1.00000
  N9 N 0.19275 0.80725 0.36654 1.00000
  N10 N 0.80725 0.19275 0.63346 1.00000
  N11 N 0.19275 0.80725 0.13346 1.00000
  N12 N 0.80725 0.19275 0.86654 1.00000
  O1 O 0.54234 0.19426 0.25000 1.00000
  O2 O 0.19426 0.54234 0.75000 1.00000
  O3 O 0.45766 0.80574 0.75000 1.00000
  O4 O 0.80574 0.45766 0.25000 1.00000
  O5 O 0.64649 0.35351 0.32736 1.00000
  O6 O 0.35351 0.64649 0.67264 1.00000
  O7 O 0.64649 0.35351 0.17264 1.00000
  O8 O 0.35351 0.64649 0.82736 1.00000

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