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Tm6MgPd2

Alexandria ALEX

Alex-ID: agm005806831 · 空间群: Immm (#71)

基础信息

化学式
Tm6MgPd2
Alex-ID
agm005806831
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
464.46
ų
晶胞参数 a
8.4677
Å
晶胞参数 b
8.4677
Å
晶胞参数 c
8.4677
Å
α 角
104.24
°
β 角
111.67
°
γ 角
112.63
°

组成

元素组成(原子分数)
组成信息
化学式
Tm6MgPd2
Tm
12.00 · 66.7%
Mg
2.00 · 11.1%
Pd
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0167
eV/atom
形成能
-0.4519
eV/atom
校正后总能量
-85.7521
eV
原始总能量
-85.7521
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0086
eV
费米能级态密度
18.5528
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_1783_spg71

分解产物

Tm4MgPd Tm2Pd

计算时间

2023-07-08 16:47:31.299066

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: agm005806831).

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 agm005806831
data_agm005806831
_cell_length_a     8.46772
_cell_length_b     8.46772
_cell_length_c     8.46772
_cell_angle_alpha  104.23688
_cell_angle_beta   111.67440
_cell_angle_gamma  112.62741
_cell_volume       464.46252
_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
  Tm1 Tm 0.52721 0.71190 0.81531 1.00000
  Tm2 Tm 0.47279 0.28810 0.18469 1.00000
  Tm3 Tm 0.10341 0.28810 0.81531 1.00000
  Tm4 Tm 0.89659 0.71190 0.18469 1.00000
  Tm5 Tm 0.80230 0.76173 0.56403 1.00000
  Tm6 Tm 0.19770 0.23827 0.43597 1.00000
  Tm7 Tm 0.19770 0.76173 0.95943 1.00000
  Tm8 Tm 0.80230 0.23827 0.04057 1.00000
  Tm9 Tm 0.70126 0.37837 0.67711 1.00000
  Tm10 Tm 0.29874 0.62163 0.32289 1.00000
  Tm11 Tm 0.29874 0.97585 0.67711 1.00000
  Tm12 Tm 0.70126 0.02415 0.32289 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.36800 0.86800 1.00000
  Pd2 Pd 0.50000 0.63200 0.13200 1.00000
  Pd3 Pd 0.66118 0.00000 0.66118 1.00000
  Pd4 Pd 0.33882 1.00000 0.33882 1.00000
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