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TbTmMg

Alexandria ALEX

Alex-ID: agm017246213 · 空间群: P4mm (#99)

基础信息

化学式
TbTmMg
Alex-ID
agm017246213
元素数
3
位点数
6
空间群
P4mm (#99)
晶系
tetragonal
体积
170.83
ų
晶胞参数 a
3.6284
Å
晶胞参数 b
3.6284
Å
晶胞参数 c
12.9755
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
TbTmMg
Tb
2.00 · 33.3%
Tm
2.00 · 33.3%
Mg
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0295
eV/atom
形成能
-0.0331
eV/atom
校正后总能量
-21.5957
eV
原始总能量
-21.5957
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0111
eV
费米能级态密度
8.3107
总磁矩
-0.0121
μB

其他信息

原型 ID

ABC_2363_spg6

分解产物

TbTmMg

计算时间

2025-04-15 19:48:39

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: agm017246213).

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 agm017246213
data_agm017246213
_cell_length_a     3.62843
_cell_length_b     3.62843
_cell_length_c     12.97546
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.82843
_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 0.50000 0.50000 0.30592 1.00000
  Tb2 Tb 0.50000 0.50000 0.98669 1.00000
  Tm1 Tm 0.00000 0.00000 0.80173 1.00000
  Tm2 Tm 0.50000 0.50000 0.61909 1.00000
  Mg1 Mg 0.00000 0.00000 0.14831 1.00000
  Mg2 Mg 0.00000 0.00000 0.46290 1.00000
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