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ScTa

Alexandria ALEX

Alex-ID: agm002017453 · 空间群: C2/m (#12)

基础信息

化学式
ScTa
Alex-ID
agm002017453
元素数
2
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
166.27
ų
晶胞参数 a
9.8759
Å
晶胞参数 b
3.3819
Å
晶胞参数 c
4.9788
Å
α 角
90.00
°
β 角
90.84
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ScTa
Sc
4.00 · 50.0%
Ta
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.1425
eV/atom
形成能
0.1425
eV/atom
校正后总能量
-71.5968
eV
原始总能量
-71.5968
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
11.0701
总磁矩
0.0003
μB

其他信息

原型 ID

AB_1020_spg12

分解产物

Ta Sc

计算时间

2021-11-13 05:10:32.199109

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: agm002017453).

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 agm002017453
data_agm002017453
_cell_length_a     9.87592
_cell_length_b     3.38194
_cell_length_c     4.97875
_cell_angle_alpha  90.00000
_cell_angle_beta   90.84313
_cell_angle_gamma  90.00000
_cell_volume       166.27105
_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 0.85426 0.00000 0.17196 1.00000
  Sc2 Sc 0.14574 0.00000 0.82804 1.00000
  Sc3 Sc 0.85426 0.50000 0.67196 1.00000
  Sc4 Sc 0.14574 0.50000 0.32804 1.00000
  Ta1 Ta 0.38889 0.00000 0.24117 1.00000
  Ta2 Ta 0.61111 0.00000 0.75883 1.00000
  Ta3 Ta 0.38889 0.50000 0.74117 1.00000
  Ta4 Ta 0.61111 0.50000 0.25883 1.00000
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