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Er4Tm3Mg

Alexandria ALEX

Alex-ID: agm003552115 · 空间群: Imm2 (#44)

基础信息

化学式
Er4Tm3Mg
Alex-ID
agm003552115
元素数
3
位点数
8
空间群
Imm2 (#44)
晶系
orthorhombic
体积
260.80
ų
晶胞参数 a
7.2524
Å
晶胞参数 b
7.2524
Å
晶胞参数 c
7.2524
Å
α 角
105.70
°
β 角
94.38
°
γ 角
130.78
°

组成

元素组成(原子分数)
组成信息
化学式
Er4Tm3Mg
Er
4.00 · 50.0%
Tm
3.00 · 37.5%
Mg
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.4838
eV/atom
形成能
0.4551
eV/atom
校正后总能量
-29.6198
eV
原始总能量
-29.6198
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
13.3824
总磁矩
-0.0005
μB

其他信息

原型 ID

AB3C4_409_spg44

分解产物

Er2Tm ErTm2 Er2Mg

计算时间

2022-03-22 18:46:34.582535

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: agm003552115).

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 agm003552115
data_agm003552115
_cell_length_a     7.25243
_cell_length_b     7.25243
_cell_length_c     7.25243
_cell_angle_alpha  105.69869
_cell_angle_beta   94.37518
_cell_angle_gamma  130.77835
_cell_volume       260.79787
_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 0.28204 0.67413 0.95617 1.00000
  Er2 Er 0.28204 0.32587 0.60791 1.00000
  Er3 Er 0.48370 0.25002 0.23368 1.00000
  Er4 Er 0.98366 0.74998 0.23368 1.00000
  Tm1 Tm 0.59501 0.18177 0.77679 1.00000
  Tm2 Tm 0.92125 0.00000 0.92125 1.00000
  Tm3 Tm 0.59501 0.81822 0.41324 1.00000
  Mg1 Mg 0.00828 0.50000 0.50828 1.00000
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