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Sm4Fe2S5O4

Alexandria ALEX

Alex-ID: agm009601554 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
Sm4Fe2S5O4
Alex-ID
agm009601554
元素数
4
位点数
15
空间群
Cm (#8)
晶系
monoclinic
体积
291.66
ų
晶胞参数 a
3.8334
Å
晶胞参数 b
8.2633
Å
晶胞参数 c
9.6350
Å
α 角
102.55
°
β 角
101.47
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sm4Fe2S5O4
Sm
4.00 · 26.7%
Fe
2.00 · 13.3%
S
5.00 · 33.3%
O
4.00 · 26.7%

能量与稳定性

凸包上方能量
0.2152
eV/atom
形成能
-2.4451
eV/atom
校正后总能量
-112.9657
eV
原始总能量
-101.3732
eV

电子结构

间接带隙
0.8291
eV
直接带隙
0.8355
eV
费米能级态密度
-0.0296
总磁矩
9.9792
μB

其他信息

原型 ID

A2B4C4D5_1_spg1

分解产物

Sm2SO2 FeS FeS2

计算时间

2024-03-31 12:25:43

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: agm009601554).

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 agm009601554
data_agm009601554
_cell_length_a     3.83343
_cell_length_b     8.26326
_cell_length_c     9.63499
_cell_angle_alpha  102.55070
_cell_angle_beta   101.47272
_cell_angle_gamma  90.00293
_cell_volume       291.65987
_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 0.17076 0.57323 0.38348 1.00000
  Sm2 Sm 0.16511 0.09334 0.37216 1.00000
  Sm3 Sm 0.80083 0.39224 0.64365 1.00000
  Sm4 Sm 0.78900 0.90124 0.62008 1.00000
  Fe1 Fe 0.47838 0.33583 0.99960 1.00000
  Fe2 Fe 0.97663 0.77916 0.99536 1.00000
  S1 S 0.38697 0.75071 0.81592 1.00000
  S2 S 0.37045 0.16205 0.78331 1.00000
  S3 S 0.59249 0.30032 0.22709 1.00000
  S4 S 0.56340 0.84713 0.16879 1.00000
  S5 S 0.96763 0.49090 0.97788 1.00000
  O1 O 0.73693 0.61572 0.51580 1.00000
  O2 O 0.73117 0.12108 0.50429 1.00000
  O3 O 0.23638 0.36937 0.51472 1.00000
  O4 O 0.21788 0.85969 0.47787 1.00000
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