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Mg2Sc5GaRh2

Alexandria ALEX

Alex-ID: agm005140909 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Mg2Sc5GaRh2
Alex-ID
agm005140909
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
421.12
ų
晶胞参数 a
3.4367
Å
晶胞参数 b
11.0695
Å
晶胞参数 c
11.0695
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
Mg2Sc5GaRh2
Mg
4.00 · 20.0%
Sc
10.00 · 50.0%
Ga
2.00 · 10.0%
Rh
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0496
eV/atom
形成能
-0.5238
eV/atom
校正后总能量
-115.6340
eV
原始总能量
-115.6340
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
19.6754
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_49_spg127

分解产物

MgSc3Rh2 Sc3Ga2 Mg5Sc9Rh4 Mg3Sc

计算时间

2022-07-14 22:55:13.851891

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: agm005140909).

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 agm005140909
data_agm005140909
_cell_length_a     3.43673
_cell_length_b     11.06953
_cell_length_c     11.06953
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       421.11789
_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 0.67556 0.17556 1.00000
  Mg2 Mg 0.00000 0.32444 0.82444 1.00000
  Mg3 Mg 0.00000 0.17556 0.32444 1.00000
  Mg4 Mg 0.00000 0.82444 0.67556 1.00000
  Sc1 Sc 0.50000 0.20128 0.07008 1.00000
  Sc2 Sc 0.50000 0.79872 0.92992 1.00000
  Sc3 Sc 0.50000 0.07008 0.79872 1.00000
  Sc4 Sc 0.50000 0.70128 0.42992 1.00000
  Sc5 Sc 0.50000 0.92992 0.20128 1.00000
  Sc6 Sc 0.50000 0.29872 0.57008 1.00000
  Sc7 Sc 0.50000 0.57008 0.70128 1.00000
  Sc8 Sc 0.50000 0.42992 0.29872 1.00000
  Sc9 Sc 0.50000 0.50000 0.00000 1.00000
  Sc10 Sc 0.50000 0.00000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.12878 0.62878 1.00000
  Rh2 Rh 0.00000 0.87122 0.37122 1.00000
  Rh3 Rh 0.00000 0.62878 0.87122 1.00000
  Rh4 Rh 0.00000 0.37122 0.12878 1.00000
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