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Tb2SmHo2Mg5

Alexandria ALEX

Alex-ID: agm005144073 · 空间群: P4/mbm (#127)

基础信息

化学式
Tb2SmHo2Mg5
Alex-ID
agm005144073
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
572.20
ų
晶胞参数 a
5.1030
Å
晶胞参数 b
10.5891
Å
晶胞参数 c
10.5891
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
Tb2SmHo2Mg5
Tb
4.00 · 20.0%
Sm
2.00 · 10.0%
Ho
4.00 · 20.0%
Mg
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.1561
eV/atom
形成能
0.0688
eV/atom
校正后总能量
-60.8599
eV
原始总能量
-60.8599
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
16.9933
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_50_spg127

分解产物

TbHoMg2 SmHoMg2 TbSmMg2

计算时间

2022-07-15 00:17:42.625733

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: agm005144073).

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 agm005144073
data_agm005144073
_cell_length_a     5.10304
_cell_length_b     10.58913
_cell_length_c     10.58913
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       572.20263
_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
  Tb1 Tb 0.00000 0.67757 0.17757 1.00000
  Tb2 Tb 0.00000 0.32243 0.82243 1.00000
  Tb3 Tb 0.00000 0.17757 0.32243 1.00000
  Tb4 Tb 0.00000 0.82243 0.67757 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.11891 0.61891 1.00000
  Ho2 Ho 0.00000 0.88109 0.38109 1.00000
  Ho3 Ho 0.00000 0.61891 0.88109 1.00000
  Ho4 Ho 0.00000 0.38109 0.11891 1.00000
  Mg1 Mg 0.50000 0.19763 0.07493 1.00000
  Mg2 Mg 0.50000 0.80237 0.92507 1.00000
  Mg3 Mg 0.50000 0.07493 0.80237 1.00000
  Mg4 Mg 0.50000 0.69763 0.42507 1.00000
  Mg5 Mg 0.50000 0.92507 0.19763 1.00000
  Mg6 Mg 0.50000 0.30237 0.57493 1.00000
  Mg7 Mg 0.50000 0.57493 0.69763 1.00000
  Mg8 Mg 0.50000 0.42507 0.30237 1.00000
  Mg9 Mg 0.50000 0.50000 0.00000 1.00000
  Mg10 Mg 0.50000 0.00000 0.50000 1.00000
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