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Sc(SeO5)2

Alexandria ALEX

Alex-ID: agm005239746 · 空间群: P-1 (#2)

基础信息

化学式
Sc(SeO5)2
Alex-ID
agm005239746
元素数
3
位点数
13
空间群
P-1 (#2)
晶系
triclinic
体积
228.75
ų
晶胞参数 a
5.2977
Å
晶胞参数 b
5.4302
Å
晶胞参数 c
9.3341
Å
α 角
87.63
°
β 角
74.07
°
γ 角
62.90
°

组成

元素组成(原子分数)
组成信息
化学式
Sc(SeO5)2
Sc
1.00 · 7.7%
Se
2.00 · 15.4%
O
10.00 · 76.9%

能量与稳定性

凸包上方能量
0.3042
eV/atom
形成能
-1.1397
eV/atom
校正后总能量
-77.7110
eV
原始总能量
-70.6881
eV

电子结构

间接带隙
0.4943
eV
直接带隙
0.5675
eV
费米能级态密度
-0.0805
总磁矩
4.9728
μB

其他信息

原型 ID

AB2C10_76_spg2

分解产物

Se2O5 Sc2(SeO4)3 O2

计算时间

2023-05-06 16:49:38.399894

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: agm005239746).

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 agm005239746
data_agm005239746
_cell_length_a     5.29768
_cell_length_b     5.43025
_cell_length_c     9.33410
_cell_angle_alpha  87.62840
_cell_angle_beta   74.06568
_cell_angle_gamma  62.89975
_cell_volume       228.75444
_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 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.46357 0.31773 0.81153 1.00000
  Se2 Se 0.53643 0.68227 0.18847 1.00000
  O1 O 0.81154 0.13227 0.81880 1.00000
  O2 O 0.35527 0.65237 0.85800 1.00000
  O3 O 0.18846 0.86773 0.18120 1.00000
  O4 O 0.64473 0.34763 0.14200 1.00000
  O5 O 0.44482 0.27913 0.63735 1.00000
  O6 O 0.55518 0.72087 0.36265 1.00000
  O7 O 0.24397 0.21599 0.93476 1.00000
  O8 O 0.75603 0.78401 0.06524 1.00000
  O9 O 0.18587 0.91675 0.54215 1.00000
  O10 O 0.81413 0.08325 0.45785 1.00000
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