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Y2ErMg5Sc2

Alexandria ALEX

Alex-ID: agm005135680 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Y2ErMg5Sc2
Alex-ID
agm005135680
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
527.37
ų
晶胞参数 a
4.9355
Å
晶胞参数 b
10.3369
Å
晶胞参数 c
10.3369
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
Y2ErMg5Sc2
Y
4.00 · 20.0%
Er
2.00 · 10.0%
Mg
10.00 · 50.0%
Sc
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1078
eV/atom
形成能
0.0305
eV/atom
校正后总能量
-75.6407
eV
原始总能量
-75.6407
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
15.5416
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_50_spg127

分解产物

Y3ErMg4 Mg2Sc3 YErMg2 YMg3

计算时间

2022-07-14 23:53:40.256928

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: agm005135680).

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 agm005135680
data_agm005135680
_cell_length_a     4.93555
_cell_length_b     10.33688
_cell_length_c     10.33688
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       527.36853
_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
  Y1 Y 0.00000 0.67878 0.17878 1.00000
  Y2 Y 0.00000 0.32122 0.82122 1.00000
  Y3 Y 0.00000 0.17878 0.32122 1.00000
  Y4 Y 0.00000 0.82122 0.67878 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.50000 0.20284 0.06863 1.00000
  Mg2 Mg 0.50000 0.79716 0.93137 1.00000
  Mg3 Mg 0.50000 0.06863 0.79716 1.00000
  Mg4 Mg 0.50000 0.70284 0.43137 1.00000
  Mg5 Mg 0.50000 0.93137 0.20284 1.00000
  Mg6 Mg 0.50000 0.29716 0.56863 1.00000
  Mg7 Mg 0.50000 0.56863 0.70284 1.00000
  Mg8 Mg 0.50000 0.43137 0.29716 1.00000
  Mg9 Mg 0.50000 0.50000 0.00000 1.00000
  Mg10 Mg 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.11595 0.61595 1.00000
  Sc2 Sc 0.00000 0.88405 0.38405 1.00000
  Sc3 Sc 0.00000 0.61595 0.88405 1.00000
  Sc4 Sc 0.00000 0.38405 0.11595 1.00000
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