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Mg2Sc3Tc

Alexandria ALEX

Alex-ID: agm005723022 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Mg2Sc3Tc
Alex-ID
agm005723022
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
255.00
ų
晶胞参数 a
4.7744
Å
晶胞参数 b
7.4554
Å
晶胞参数 c
7.5620
Å
α 角
90.00
°
β 角
90.00
°
γ 角
71.33
°

组成

元素组成（原子分数）
组成信息
化学式
Mg2Sc3Tc
Mg
4.00 · 33.3%
Sc
6.00 · 50.0%
Tc
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.1599
eV/atom
校正后总能量
-67.0181
eV
原始总能量
-67.0181
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
12.2033
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_2157_spg65

分解产物

Mg2Sc3Tc

计算时间

2023-08-22 13:39:24.124397

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: agm005723022).

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 agm005723022
data_agm005723022
_cell_length_a     4.77441
_cell_length_b     7.45544
_cell_length_c     7.56203
_cell_angle_alpha  89.99999
_cell_angle_beta   89.99996
_cell_angle_gamma  71.32517
_cell_volume       255.00144
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.33498 0.33003 0.50000 1.00000
  Mg4 Mg 0.66502 0.66997 0.50000 1.00000
  Sc1 Sc 0.82448 0.35104 0.79430 1.00000
  Sc2 Sc 0.50000 0.00000 0.21486 1.00000
  Sc3 Sc 0.17552 0.64896 0.20570 1.00000
  Sc4 Sc 0.82448 0.35104 0.20570 1.00000
  Sc5 Sc 0.17552 0.64896 0.79430 1.00000
  Sc6 Sc 0.50000 0.00000 0.78514 1.00000
  Tc1 Tc 0.33931 0.32139 0.00000 1.00000
  Tc2 Tc 0.66069 0.67861 0.00000 1.00000
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