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Sc3InTc

Alexandria ALEX

Alex-ID: agm005802182 · 空间群: Pmma (#51)

Alexandria Database API

基础信息

化学式
Sc3InTc
Alex-ID
agm005802182
元素数
3
位点数
10
空间群
Pmma (#51)
晶系
orthorhombic
体积
214.31
ų
晶胞参数 a
3.1995
Å
晶胞参数 b
7.5623
Å
晶胞参数 c
8.8575
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
Sc3InTc
Sc
6.00 · 60.0%
In
2.00 · 20.0%
Tc
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0918
eV/atom
形成能
-0.2357
eV/atom
校正后总能量
-66.6171
eV
原始总能量
-66.6171
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
8.7977
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_4939_spg51

分解产物

Sc3In2Tc Sc3Tc

计算时间

2023-07-05 16:44:32.110055

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: agm005802182).

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 agm005802182
data_agm005802182
_cell_length_a     3.19946
_cell_length_b     7.56234
_cell_length_c     8.85754
_cell_angle_alpha  89.99916
_cell_angle_beta   89.99521
_cell_angle_gamma  90.00015
_cell_volume       214.31147
_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 0.09085 0.90231 0.58807 1.00000
  Sc2 Sc 0.09041 0.32237 0.68728 1.00000
  Sc3 Sc 0.09089 0.32236 0.08807 1.00000
  Sc4 Sc 0.09059 0.66787 0.88766 1.00000
  Sc5 Sc 0.09042 0.90228 0.18729 1.00000
  Sc6 Sc 0.09069 0.55679 0.38764 1.00000
  In1 In 0.59066 0.02875 0.88774 1.00000
  In2 In 0.59065 0.19583 0.38769 1.00000
  Tc1 Tc 0.59059 0.61230 0.13764 1.00000
  Tc2 Tc 0.59058 0.61230 0.63765 1.00000
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