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SmS(O2F)2

Alexandria ALEX

Alex-ID: agm004852289 · 空间群: Pmn2_1 (#31)

基础信息

化学式
SmS(O2F)2
Alex-ID
agm004852289
元素数
4
位点数
16
空间群
Pmn2_1 (#31)
晶系
orthorhombic
体积
240.39
ų
晶胞参数 a
5.4265
Å
晶胞参数 b
7.5128
Å
晶胞参数 c
5.8967
Å
α 角
90.00
°
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
SmS(O2F)2
Sm
2.00 · 12.5%
S
2.00 · 12.5%
O
8.00 · 50.0%
F
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.1196
eV/atom
形成能
-2.8186
eV/atom
校正后总能量
-108.1469
eV
原始总能量
-101.2017
eV

电子结构

间接带隙
0.0092
eV
直接带隙
0.0176
eV
费米能级态密度
6.1935
总磁矩
2.0167
μB

其他信息

原型 ID

ABC2D4_712_spg31

分解产物

SmSO4F S(OF)2 SO5 SmF3

计算时间

2022-07-18 18:33:14.870180

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: agm004852289).

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 agm004852289
data_agm004852289
_cell_length_a     5.42648
_cell_length_b     7.51276
_cell_length_c     5.89667
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.39473
_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 0.13323 0.37637 0.50000 1.00000
  Sm2 Sm 0.63323 0.62363 0.00000 1.00000
  S1 S 0.50308 0.92531 0.50000 1.00000
  S2 S 0.00308 0.07469 0.00000 1.00000
  O1 O 0.27347 0.04515 0.00000 1.00000
  O2 O 0.77347 0.95485 0.50000 1.00000
  O3 O 0.36928 0.09423 0.50000 1.00000
  O4 O 0.86928 0.90577 0.00000 1.00000
  O5 O 0.43761 0.81676 0.70300 1.00000
  O6 O 0.93761 0.18324 0.20300 1.00000
  O7 O 0.93761 0.18324 0.79700 1.00000
  O8 O 0.43761 0.81676 0.29700 1.00000
  F1 F 0.42283 0.44619 0.24373 1.00000
  F2 F 0.42283 0.44619 0.75627 1.00000
  F3 F 0.92283 0.55381 0.74373 1.00000
  F4 F 0.92283 0.55381 0.25627 1.00000
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