SrSmFe3GeN4O3

Alexandria ALEX

Alex-ID: agm010366451 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式

SrSmFe3GeN4O3

Alex-ID

agm010366451

元素数

位点数

空间群

P6_3mc (#186)

晶系

hexagonal

体积

381.02

Å³

晶胞参数 a

6.4590

晶胞参数 b

6.4590

晶胞参数 c

10.5459

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

SrSmFe3GeN4O3

2.00 · 7.7%

6.00 · 23.1%

2.00 · 7.7%

8.00 · 30.8%

6.00 · 23.1%

能量与稳定性

凸包上方能量

0.3264

eV/atom

形成能

-1.2316

eV/atom

校正后总能量

-198.2278

原始总能量

-177.6160

电子结构

间接带隙

0.8368

直接带隙

0.8368

费米能级态密度

-0.0385

总磁矩

29.9995

μB

其他信息

原型 ID

ABCD3E3F4_0_spg186

分解产物

FeN Sr2Ge5N8 Sr2GeO4 Sm2O3

计算时间

2024-06-24 11:47:54.327490

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: agm010366451).

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 agm010366451
data_agm010366451
_cell_length_a     6.45898
_cell_length_b     6.45898
_cell_length_c     10.54595
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       381.01648
_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
  Sr1 Sr 0.66667 0.33333 0.51037 1.00000
  Sr2 Sr 0.33333 0.66667 0.01037 1.00000
  Sm1 Sm 0.66667 0.33333 0.93221 1.00000
  Sm2 Sm 0.33333 0.66667 0.43221 1.00000
  Fe1 Fe 0.16531 0.33061 0.73707 1.00000
  Fe2 Fe 0.16531 0.83469 0.73707 1.00000
  Fe3 Fe 0.83469 0.66939 0.23707 1.00000
  Fe4 Fe 0.66939 0.83469 0.73707 1.00000
  Fe5 Fe 0.83469 0.16531 0.23707 1.00000
  Fe6 Fe 0.33061 0.16531 0.23707 1.00000
  Ge1 Ge 0.00000 0.00000 0.99869 1.00000
  Ge2 Ge 0.00000 0.00000 0.49869 1.00000
  N1 N 0.00000 0.00000 0.81704 1.00000
  N2 N 0.00000 0.00000 0.31704 1.00000
  N3 N 0.15666 0.31332 0.55763 1.00000
  N4 N 0.15666 0.84334 0.55763 1.00000
  N5 N 0.84334 0.68668 0.05763 1.00000
  N6 N 0.68668 0.84334 0.55763 1.00000
  N7 N 0.84334 0.15666 0.05763 1.00000
  N8 N 0.31332 0.15666 0.05763 1.00000
  O1 O 0.48576 0.97152 0.81030 1.00000
  O2 O 0.48576 0.51424 0.81030 1.00000
  O3 O 0.51424 0.02848 0.31030 1.00000
  O4 O 0.02848 0.51424 0.81030 1.00000
  O5 O 0.51424 0.48576 0.31030 1.00000
  O6 O 0.97152 0.48576 0.31030 1.00000

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