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SmOF3

Alexandria ALEX

Alex-ID: agm005809288 · 空间群: P2_1/m (#11)

基础信息

化学式
SmOF3
Alex-ID
agm005809288
元素数
3
位点数
20
空间群
P2_1/m (#11)
晶系
monoclinic
体积
324.10
ų
晶胞参数 a
7.3929
Å
晶胞参数 b
6.1193
Å
晶胞参数 c
7.2227
Å
α 角
97.31
°
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
SmOF3
Sm
4.00 · 20.0%
O
4.00 · 20.0%
F
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.5043
eV/atom
形成能
-3.0790
eV/atom
校正后总能量
-117.3540
eV
原始总能量
-114.5449
eV

电子结构

间接带隙
1.5137
eV
直接带隙
1.5296
eV
费米能级态密度
-0.0001
总磁矩
8.0000
μB

其他信息

原型 ID

ABC3_8569_spg11

分解产物

O3F SmO9 SmF3

计算时间

2023-07-05 10:39:33.031490

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: agm005809288).

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 agm005809288
data_agm005809288
_cell_length_a     7.39292
_cell_length_b     6.11929
_cell_length_c     7.22267
_cell_angle_alpha  97.30805
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       324.09538
_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 0.74995 0.58839 0.47524 1.00000
  Sm2 Sm 0.25005 0.41161 0.52476 1.00000
  Sm3 Sm 0.24995 0.91161 0.02476 1.00000
  Sm4 Sm 0.75005 0.08839 0.97524 1.00000
  O1 O 0.74842 0.42186 0.78365 1.00000
  O2 O 0.25158 0.57814 0.21635 1.00000
  O3 O 0.24842 0.07814 0.71635 1.00000
  O4 O 0.75158 0.92186 0.28365 1.00000
  F1 F 0.74873 0.38886 0.19191 1.00000
  F2 F 0.25127 0.61114 0.80809 1.00000
  F3 F 0.24873 0.11114 0.30809 1.00000
  F4 F 0.75127 0.88886 0.69191 1.00000
  F5 F 0.44714 0.68445 0.44471 1.00000
  F6 F 0.55286 0.31555 0.55529 1.00000
  F7 F 0.94714 0.81555 0.05529 1.00000
  F8 F 0.05286 0.18445 0.94471 1.00000
  F9 F 0.05304 0.68266 0.44201 1.00000
  F10 F 0.94696 0.31734 0.55799 1.00000
  F11 F 0.55304 0.81734 0.05799 1.00000
  F12 F 0.44696 0.18266 0.94201 1.00000
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