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Mg2ScAg3

Alexandria ALEX

Alex-ID: agm034746830 · 空间群: Cmmm (#65)

基础信息

化学式
Mg2ScAg3
Alex-ID
agm034746830
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
230.15
ų
晶胞参数 a
7.5312
Å
晶胞参数 b
7.5312
Å
晶胞参数 c
6.7369
Å
α 角
90.00
°
β 角
90.00
°
γ 角
142.96
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2ScAg3
Mg
4.00 · 33.3%
Sc
2.00 · 16.7%
Ag
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0174
eV/atom
形成能
-0.2506
eV/atom
校正后总能量
-39.1566
eV
原始总能量
-39.1566
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0118
eV
费米能级态密度
5.3436
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_936_spg15

分解产物

MgScAg2 MgAg

计算时间

2025-04-15 06:43:03

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: agm034746830).

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 agm034746830
data_agm034746830
_cell_length_a     7.53122
_cell_length_b     7.53122
_cell_length_c     6.73687
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.96383
_cell_volume       230.15219
_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 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Mg3 Mg 0.83045 0.16955 0.00000 1.00000
  Mg4 Mg 0.16955 0.83045 0.00000 1.00000
  Sc1 Sc 0.83522 0.16478 0.50000 1.00000
  Sc2 Sc 0.16478 0.83522 0.50000 1.00000
  Ag1 Ag 0.33314 0.66686 0.25124 1.00000
  Ag2 Ag 0.00000 0.00000 0.75837 1.00000
  Ag3 Ag 0.66686 0.33314 0.74876 1.00000
  Ag4 Ag 0.33314 0.66686 0.74876 1.00000
  Ag5 Ag 0.66686 0.33314 0.25124 1.00000
  Ag6 Ag 0.00000 0.00000 0.24163 1.00000
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