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Tm2Al3Cu

Alexandria ALEX

Alex-ID: agm017388145 · 空间群: Fmmm (#69)

基础信息

化学式
Tm2Al3Cu
Alex-ID
agm017388145
元素数
3
位点数
12
空间群
Fmmm (#69)
晶系
orthorhombic
体积
238.79
ų
晶胞参数 a
8.8943
Å
晶胞参数 b
8.4571
Å
晶胞参数 c
5.6487
Å
α 角
75.25
°
β 角
66.86
°
γ 角
37.89
°

组成

元素组成(原子分数)
组成信息
化学式
Tm2Al3Cu
Tm
4.00 · 33.3%
Al
6.00 · 50.0%
Cu
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0499
eV/atom
形成能
-0.4304
eV/atom
校正后总能量
-53.8437
eV
原始总能量
-53.8437
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0159
eV
费米能级态密度
7.1408
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1816_spg12

分解产物

TmAlCu TmAl2

计算时间

2025-04-13 12:24:39

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: agm017388145).

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 agm017388145
data_agm017388145
_cell_length_a     8.89430
_cell_length_b     8.45714
_cell_length_c     5.64868
_cell_angle_alpha  75.25202
_cell_angle_beta   66.85656
_cell_angle_gamma  37.89142
_cell_volume       238.78992
_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 0.25000 0.25000 0.25000 1.00000
  Tm2 Tm 0.25238 0.74762 0.74762 1.00000
  Tm3 Tm 0.75000 0.75000 0.75000 1.00000
  Tm4 Tm 0.74762 0.25238 0.25238 1.00000
  Al1 Al 0.82966 0.34122 0.65878 1.00000
  Al2 Al 0.65878 0.17034 0.82966 1.00000
  Al3 Al 0.17034 0.65878 0.34122 1.00000
  Al4 Al 0.34122 0.82966 0.17034 1.00000
  Al5 Al 0.16971 0.16971 0.83029 1.00000
  Al6 Al 0.83029 0.83029 0.16971 1.00000
  Cu1 Cu 0.66742 0.66742 0.33258 1.00000
  Cu2 Cu 0.33258 0.33258 0.66742 1.00000
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