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Sc2Ga5CuTc2

Alexandria ALEX

Alex-ID: agm005138941 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Sc2Ga5CuTc2
Alex-ID
agm005138941
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
339.35
ų
晶胞参数 a
3.4241
Å
晶胞参数 b
9.9553
Å
晶胞参数 c
9.9553
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
Sc2Ga5CuTc2
Sc
4.00 · 20.0%
Ga
10.00 · 50.0%
Cu
2.00 · 10.0%
Tc
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.2325
eV/atom
形成能
-0.1888
eV/atom
校正后总能量
-109.1800
eV
原始总能量
-109.1799
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
14.7520
总磁矩
0.0002
μB

其他信息

原型 ID

AB2C2D5_48_spg127

分解产物

Sc2Ga5Cu Sc2Ga3Cu GaTc2

计算时间

2022-07-15 03:58:25.117507

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: agm005138941).

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 agm005138941
data_agm005138941
_cell_length_a     3.42406
_cell_length_b     9.95529
_cell_length_c     9.95529
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       339.35159
_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 0.68561 0.18561 1.00000
  Sc2 Sc 0.00000 0.31439 0.81439 1.00000
  Sc3 Sc 0.00000 0.18561 0.31439 1.00000
  Sc4 Sc 0.00000 0.81439 0.68561 1.00000
  Ga1 Ga 0.50000 0.19104 0.05106 1.00000
  Ga2 Ga 0.50000 0.80896 0.94894 1.00000
  Ga3 Ga 0.50000 0.05106 0.80896 1.00000
  Ga4 Ga 0.50000 0.69104 0.44894 1.00000
  Ga5 Ga 0.50000 0.94894 0.19104 1.00000
  Ga6 Ga 0.50000 0.30896 0.55106 1.00000
  Ga7 Ga 0.50000 0.55106 0.69104 1.00000
  Ga8 Ga 0.50000 0.44894 0.30896 1.00000
  Ga9 Ga 0.50000 0.50000 0.00000 1.00000
  Ga10 Ga 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Tc1 Tc 0.00000 0.12845 0.62845 1.00000
  Tc2 Tc 0.00000 0.87155 0.37155 1.00000
  Tc3 Tc 0.00000 0.62845 0.87155 1.00000
  Tc4 Tc 0.00000 0.37155 0.12845 1.00000
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