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Sc6Sn2CO

Alexandria ALEX

Alex-ID: agm017450025 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Sc6Sn2CO
Alex-ID
agm017450025
元素数
4
位点数
10
空间群
P4/mmm (#123)
晶系
tetragonal
体积
181.60
ų
晶胞参数 a
4.4999
Å
晶胞参数 b
4.4999
Å
晶胞参数 c
8.9683
Å
α 角
90.00
°
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
Sc6Sn2CO
Sc
6.00 · 60.0%
Sn
2.00 · 20.0%
C
1.00 · 10.0%
O
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0148
eV/atom
形成能
-1.2264
eV/atom
校正后总能量
-72.4408
eV
原始总能量
-71.7385
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
6.2152
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_2104_spg38

分解产物

Sc6Sn2CO

计算时间

2025-02-06 23:06:51

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: agm017450025).

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 agm017450025
data_agm017450025
_cell_length_a     4.49991
_cell_length_b     4.49991
_cell_length_c     8.96834
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.60153
_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 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.50000 1.00000
  Sc3 Sc 0.00000 0.50000 0.00000 1.00000
  Sc4 Sc 0.00000 0.50000 0.50000 1.00000
  Sc5 Sc 0.50000 0.50000 0.75023 1.00000
  Sc6 Sc 0.50000 0.50000 0.24977 1.00000
  Sn1 Sn 0.00000 0.00000 0.74806 1.00000
  Sn2 Sn 0.00000 0.00000 0.25194 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
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