Cs2Sc(SeO3)2

Alexandria ALEX

Alex-ID: agm004570569 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Cs2Sc(SeO3)2

Alex-ID

agm004570569

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

219.03

Å³

晶胞参数 a

6.0709

晶胞参数 b

6.0709

晶胞参数 c

7.7054

α 角

66.80

β 角

66.80

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Cs2Sc(SeO3)2

2.00 · 18.2%

1.00 · 9.1%

2.00 · 18.2%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.2885

eV/atom

形成能

-1.8924

eV/atom

校正后总能量

-65.5916

原始总能量

-61.3779

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.4018

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D6_26_spg166

分解产物

CsSc(SeO3)2 Cs2SeO3 Sc2O3 Se

计算时间

2022-06-24 19:42:44.958646

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: agm004570569).

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 agm004570569
data_agm004570569
_cell_length_a     6.07094
_cell_length_b     6.07094
_cell_length_c     7.70540
_cell_angle_alpha  66.80008
_cell_angle_beta   66.80008
_cell_angle_gamma  60.00000
_cell_volume       219.02628
_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
  Cs1 Cs 0.77911 0.77911 0.66267 1.00000
  Cs2 Cs 0.22089 0.22089 0.33733 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.41580 0.41580 0.75259 1.00000
  Se2 Se 0.58420 0.58420 0.24741 1.00000
  O1 O 0.77344 0.77344 0.18309 1.00000
  O2 O 0.27003 0.77344 0.18309 1.00000
  O3 O 0.77344 0.27003 0.18309 1.00000
  O4 O 0.22656 0.72997 0.81691 1.00000
  O5 O 0.72997 0.22656 0.81691 1.00000
  O6 O 0.22656 0.22656 0.81691 1.00000

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