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ScTa5Os6

Alexandria ALEX

Alex-ID: agm006109934 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
ScTa5Os6
Alex-ID
agm006109934
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
194.52
ų
晶胞参数 a
4.5150
Å
晶胞参数 b
6.2428
Å
晶胞参数 c
7.2611
Å
α 角
90.00
°
β 角
71.89
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
ScTa5Os6
Sc
1.00 · 8.3%
Os
6.00 · 50.0%
Ta
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0514
eV/atom
形成能
-0.3233
eV/atom
校正后总能量
-136.8527
eV
原始总能量
-136.8527
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0316
eV
费米能级态密度
9.5095
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_47_spg65

分解产物

ScTaOs2 Ta3Os2 Ta3Os4

计算时间

2023-09-06 15:54:36.210181

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: agm006109934).

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 agm006109934
data_agm006109934
_cell_length_a     4.51497
_cell_length_b     6.24282
_cell_length_c     7.26106
_cell_angle_alpha  90.00000
_cell_angle_beta   71.88637
_cell_angle_gamma  89.99998
_cell_volume       194.51855
_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
  Os1 Os 0.83961 0.74969 0.32078 1.00000
  Os2 Os 0.83961 0.25031 0.32078 1.00000
  Os3 Os 0.50000 0.25266 0.00000 1.00000
  Os4 Os 0.50000 0.74734 1.00000 1.00000
  Os5 Os 0.16039 0.74969 0.67922 1.00000
  Os6 Os 0.16039 0.25031 0.67922 1.00000
  Ta1 Ta 0.67102 0.50000 0.65796 1.00000
  Ta2 Ta 0.33125 0.00000 0.33751 1.00000
  Ta3 Ta 0.00000 0.50000 0.00000 1.00000
  Ta4 Ta 0.66875 1.00000 0.66249 1.00000
  Ta5 Ta 0.32898 0.50000 0.34204 1.00000
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