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Mg3Sc16InCo4

Alexandria ALEX

Alex-ID: agm020903970 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式
Mg3Sc16InCo4
Alex-ID
agm020903970
元素数
4
位点数
24
空间群
R3m (#160)
晶系
trigonal
体积
507.44
ų
晶胞参数 a
8.9049
Å
晶胞参数 b
8.9049
Å
晶胞参数 c
8.9049
Å
α 角
60.72
°
β 角
60.72
°
γ 角
60.72
°

组成

元素组成（原子分数）
组成信息
化学式
Mg3Sc16InCo4
Mg
3.00 · 12.5%
Sc
16.00 · 66.7%
In
1.00 · 4.2%
Co
4.00 · 16.7%

能量与稳定性

凸包上方能量
0.0125
eV/atom
形成能
-0.1988
eV/atom
校正后总能量
-142.1244
eV
原始总能量
-142.1244
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
29.4260
总磁矩
0.0025
μB

其他信息

原型 ID

AB3C4D16_19_spg160

分解产物

Sc50In3Co13 Sc3In MgSc Sc12InCo5

计算时间

2024-12-03 10:33:23

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: agm020903970).

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 agm020903970
data_agm020903970
_cell_length_a     8.90487
_cell_length_b     8.90487
_cell_length_c     8.90487
_cell_angle_alpha  60.72208
_cell_angle_beta   60.72208
_cell_angle_gamma  60.72208
_cell_volume       507.44320
_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 0.58095 0.58095 0.25809 1.00000
  Mg2 Mg 0.58095 0.25809 0.58095 1.00000
  Mg3 Mg 0.25809 0.58095 0.58095 1.00000
  Sc1 Sc 0.93766 0.56259 0.56259 1.00000
  Sc2 Sc 0.56259 0.93766 0.56259 1.00000
  Sc3 Sc 0.56259 0.56259 0.93766 1.00000
  Sc4 Sc 0.56139 0.93988 0.93988 1.00000
  Sc5 Sc 0.93988 0.56139 0.93988 1.00000
  Sc6 Sc 0.93988 0.93988 0.56139 1.00000
  Sc7 Sc 0.81338 0.18534 0.18534 1.00000
  Sc8 Sc 0.18534 0.81338 0.18534 1.00000
  Sc9 Sc 0.18534 0.18534 0.81338 1.00000
  Sc10 Sc 0.18958 0.81177 0.81177 1.00000
  Sc11 Sc 0.81177 0.18958 0.81177 1.00000
  Sc12 Sc 0.81177 0.81177 0.18958 1.00000
  Sc13 Sc 0.34204 0.34204 0.34204 1.00000
  Sc14 Sc 0.34675 0.34675 0.96236 1.00000
  Sc15 Sc 0.34675 0.96236 0.34675 1.00000
  Sc16 Sc 0.96236 0.34675 0.34675 1.00000
  In1 In 0.58387 0.58387 0.58387 1.00000
  Co1 Co 0.14109 0.14109 0.14109 1.00000
  Co2 Co 0.13703 0.13703 0.57923 1.00000
  Co3 Co 0.13703 0.57923 0.13703 1.00000
  Co4 Co 0.57923 0.13703 0.13703 1.00000
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