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ErMg(ScRh2)2

Alexandria ALEX

Alex-ID: agm020272945 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
ErMg(ScRh2)2
Alex-ID
agm020272945
元素数
4
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
272.94
ų
晶胞参数 a
6.4507
Å
晶胞参数 b
6.4507
Å
晶胞参数 c
6.5593
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
ErMg(ScRh2)2
Er
2.00 · 12.5%
Mg
2.00 · 12.5%
Sc
4.00 · 25.0%
Rh
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0153
eV/atom
形成能
-0.9022
eV/atom
校正后总能量
-110.8876
eV
原始总能量
-110.8876
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
4.9627
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_471_spg47

分解产物

Er2MgRh3 MgSc3Rh4 Er4MgRh5

计算时间

2025-01-22 19:50:20

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: agm020272945).

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 agm020272945
data_agm020272945
_cell_length_a     6.45069
_cell_length_b     6.45069
_cell_length_c     6.55925
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       272.93951
_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
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Sc3 Sc 0.50000 0.00000 0.50000 1.00000
  Sc4 Sc 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.75043 0.75043 0.74247 1.00000
  Rh2 Rh 0.24957 0.24957 0.74247 1.00000
  Rh3 Rh 0.75043 0.75043 0.25753 1.00000
  Rh4 Rh 0.24957 0.24957 0.25753 1.00000
  Rh5 Rh 0.24957 0.75043 0.25753 1.00000
  Rh6 Rh 0.24957 0.75043 0.74247 1.00000
  Rh7 Rh 0.75043 0.24957 0.25753 1.00000
  Rh8 Rh 0.75043 0.24957 0.74247 1.00000
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