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Li3Sc3AsO8

Alexandria ALEX

Alex-ID: agm004683045 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Li3Sc3AsO8
Alex-ID
agm004683045
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
165.70
ų
晶胞参数 a
6.2275
Å
晶胞参数 b
6.2274
Å
晶胞参数 c
6.1046
Å
α 角
120.67
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Li3Sc3AsO8
Li
3.00 · 20.0%
Sc
3.00 · 20.0%
As
1.00 · 6.7%
O
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1638
eV/atom
形成能
-2.9281
eV/atom
校正后总能量
-112.9731
eV
原始总能量
-107.3548
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.2926
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3D8_3_spg12

分解产物

LiScO2 Li3AsO4 Sc2O3 As

计算时间

2023-02-08 18:25:12.796569

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: agm004683045).

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 agm004683045
data_agm004683045
_cell_length_a     6.22750
_cell_length_b     6.22742
_cell_length_c     6.10459
_cell_angle_alpha  120.66622
_cell_angle_beta   90.00180
_cell_angle_gamma  119.99908
_cell_volume       165.69719
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Sc3 Sc 0.00000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  O1 O 0.25827 0.51655 0.27481 1.00000
  O2 O 0.74173 0.48345 0.72519 1.00000
  O3 O 0.77194 0.54389 0.28160 1.00000
  O4 O 0.22806 0.45611 0.71840 1.00000
  O5 O 0.77195 0.00966 0.28160 1.00000
  O6 O 0.22805 0.99034 0.71840 1.00000
  O7 O 0.23772 0.00967 0.28160 1.00000
  O8 O 0.76228 0.99033 0.71840 1.00000
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