导航

HEAS Data Platform · 材料科学计算数据库

Tm5ThAu6

Alexandria ALEX

Alex-ID: agm006106920 · 空间群: Immm (#71)

基础信息

化学式
Tm5ThAu6
Alex-ID
agm006106920
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
276.49
ų
晶胞参数 a
5.0912
Å
晶胞参数 b
7.1058
Å
晶胞参数 c
8.8073
Å
α 角
113.79
°
β 角
106.87
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tm5ThAu6
Tm
5.00 · 41.7%
Au
6.00 · 50.0%
Th
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0328
eV/atom
形成能
-0.8209
eV/atom
校正后总能量
-59.2948
eV
原始总能量
-59.2948
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
7.2768
总磁矩
-0.0002
μB

其他信息

原型 ID

AB5C6_55_spg71

分解产物

ThAu TmAu

计算时间

2023-09-11 00:38:38.784558

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: agm006106920).

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 agm006106920
data_agm006106920
_cell_length_a     5.09115
_cell_length_b     7.10579
_cell_length_c     8.80733
_cell_angle_alpha  113.79219
_cell_angle_beta   106.87008
_cell_angle_gamma  89.99614
_cell_volume       276.49306
_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 0.66755 0.16779 0.33557 1.00000
  Tm2 Tm 0.33260 0.33212 0.66424 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Tm4 Tm 0.66740 0.66788 0.33576 1.00000
  Tm5 Tm 0.33245 0.83221 0.66443 1.00000
  Au1 Au 0.83062 0.57335 0.66000 1.00000
  Au2 Au 0.83074 0.08665 0.66001 1.00000
  Au3 Au 0.50000 0.73334 0.00000 1.00000
  Au4 Au 0.50000 0.26666 1.00000 1.00000
  Au5 Au 0.16926 0.91335 0.33999 1.00000
  Au6 Au 0.16938 0.42665 0.34000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
获取直接链接