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Tm3(CuAu2)2

Alexandria ALEX

Alex-ID: agm005686332 · 空间群: C2/c (#15)

基础信息

化学式
Tm3(CuAu2)2
Alex-ID
agm005686332
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
363.73
ų
晶胞参数 a
5.1704
Å
晶胞参数 b
8.6707
Å
晶胞参数 c
8.6707
Å
α 角
75.60
°
β 角
78.23
°
γ 角
78.23
°

组成

元素组成(原子分数)
组成信息
化学式
Tm3(CuAu2)2
Tm
6.00 · 33.3%
Cu
4.00 · 22.2%
Au
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.1337
eV/atom
形成能
-0.5624
eV/atom
校正后总能量
-79.8106
eV
原始总能量
-79.8106
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0090
eV
费米能级态密度
10.5888
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_422_spg15

分解产物

TmAu2 Cu TmAu

计算时间

2023-06-26 23:31:18.715445

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: agm005686332).

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 agm005686332
data_agm005686332
_cell_length_a     5.17037
_cell_length_b     8.67066
_cell_length_c     8.67066
_cell_angle_alpha  75.59819
_cell_angle_beta   78.22993
_cell_angle_gamma  78.22994
_cell_volume       363.73289
_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 0.13454 0.96603 0.69133 1.00000
  Tm2 Tm 0.36546 0.30867 0.03397 1.00000
  Tm3 Tm 0.86546 0.03397 0.30867 1.00000
  Tm4 Tm 0.63454 0.69133 0.96603 1.00000
  Tm5 Tm 0.25000 0.38081 0.61919 1.00000
  Tm6 Tm 0.75000 0.61919 0.38081 1.00000
  Cu1 Cu 0.19764 0.73084 0.45932 1.00000
  Cu2 Cu 0.30236 0.54068 0.26916 1.00000
  Cu3 Cu 0.80236 0.26916 0.54068 1.00000
  Cu4 Cu 0.69764 0.45932 0.73084 1.00000
  Au1 Au 0.54383 0.07320 0.81167 1.00000
  Au2 Au 0.95617 0.18833 0.92680 1.00000
  Au3 Au 0.45617 0.92680 0.18833 1.00000
  Au4 Au 0.04383 0.81167 0.07320 1.00000
  Au5 Au 0.71660 0.80823 0.62076 1.00000
  Au6 Au 0.78340 0.37924 0.19177 1.00000
  Au7 Au 0.28340 0.19177 0.37924 1.00000
  Au8 Au 0.21660 0.62076 0.80823 1.00000
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