ScSeO3F

Alexandria ALEX

Alex-ID: agm005242575 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

ScSeO3F

Alex-ID

agm005242575

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

177.59

Å³

晶胞参数 a

4.1317

晶胞参数 b

6.4101

晶胞参数 c

6.7214

α 角

90.21

β 角

90.56

γ 角

93.89

组成

元素组成（原子分数）

组成信息

化学式

ScSeO3F

2.00 · 16.7%

6.00 · 50.0%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.7177

eV/atom

校正后总能量

-84.8469

原始总能量

-80.6331

电子结构

间接带隙

3.6620

直接带隙

3.7570

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD3_121_spg11

分解产物

ScSeO3F

计算时间

2023-05-05 07:26:24.022149

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: agm005242575).

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 agm005242575
data_agm005242575
_cell_length_a     4.13172
_cell_length_b     6.41006
_cell_length_c     6.72142
_cell_angle_alpha  90.21138
_cell_angle_beta   90.55778
_cell_angle_gamma  93.89432
_cell_volume       177.59269
_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
  Sc1 Sc 0.53399 0.62293 0.75055 1.00000
  Sc2 Sc 0.46601 0.37707 0.24945 1.00000
  Se1 Se 0.67818 0.85326 0.25335 1.00000
  Se2 Se 0.32182 0.14674 0.74665 1.00000
  O1 O 0.59206 0.95892 0.75219 1.00000
  O2 O 0.40794 0.04108 0.24781 1.00000
  O3 O 0.53586 0.67467 0.06962 1.00000
  O4 O 0.46414 0.32533 0.93038 1.00000
  O5 O 0.52275 0.67548 0.43144 1.00000
  O6 O 0.47725 0.32452 0.56856 1.00000
  F1 F 0.03192 0.62813 0.74881 1.00000
  F2 F 0.96808 0.37187 0.25119 1.00000

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