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Mg3ScRh4

Alexandria ALEX

Alex-ID: agm046325995 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式
Mg3ScRh4
Alex-ID
agm046325995
元素数
3
位点数
16
空间群
Pmmn (#59)
晶系
orthorhombic
体积
248.64
ų
晶胞参数 a
4.4347
Å
晶胞参数 b
6.3241
Å
晶胞参数 c
8.8656
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
Mg3ScRh4
Mg
6.00 · 37.5%
Sc
2.00 · 12.5%
Rh
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0052
eV/atom
形成能
-0.6584
eV/atom
校正后总能量
-91.5773
eV
原始总能量
-91.5772
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
9.3685
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_264_spg2

分解产物

Mg4ScRh5 Mg2ScRh3

计算时间

2024-11-10 09:14:29.130130

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: agm046325995).

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 agm046325995
data_agm046325995
_cell_length_a     4.43469
_cell_length_b     6.32405
_cell_length_c     8.86556
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       248.63644
_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 0.87692 1.00000
  Mg2 Mg 0.50000 0.50000 0.12308 1.00000
  Mg3 Mg 0.50000 0.00000 0.12074 1.00000
  Mg4 Mg 0.50000 0.00000 0.62757 1.00000
  Mg5 Mg 0.00000 0.50000 0.87926 1.00000
  Mg6 Mg 0.00000 0.50000 0.37243 1.00000
  Sc1 Sc 0.00000 0.00000 0.37261 1.00000
  Sc2 Sc 0.50000 0.50000 0.62739 1.00000
  Rh1 Rh 0.00000 0.25039 0.12601 1.00000
  Rh2 Rh 0.50000 0.74874 0.37445 1.00000
  Rh3 Rh 0.50000 0.75039 0.87399 1.00000
  Rh4 Rh 0.00000 0.24874 0.62555 1.00000
  Rh5 Rh 0.50000 0.25126 0.37445 1.00000
  Rh6 Rh 0.00000 0.74961 0.12601 1.00000
  Rh7 Rh 0.00000 0.75126 0.62555 1.00000
  Rh8 Rh 0.50000 0.24961 0.87399 1.00000
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