导航

HEAS Data Platform · 材料科学计算数据库

Tb5TmAu6

Alexandria ALEX

Alex-ID: agm006106943 · 空间群: Immm (#71)

基础信息

化学式
Tb5TmAu6
Alex-ID
agm006106943
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
281.44
ų
晶胞参数 a
5.1197
Å
晶胞参数 b
7.1355
Å
晶胞参数 c
8.8669
Å
α 角
66.27
°
β 角
73.23
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb5TmAu6
Au
6.00 · 50.0%
Tm
1.00 · 8.3%
Tb
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0244
eV/atom
形成能
-0.8559
eV/atom
校正后总能量
-57.5686
eV
原始总能量
-57.5686
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0120
eV
费米能级态密度
6.1766
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

TmAu TbAu

计算时间

2023-09-10 01:32:42.954921

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: agm006106943).

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 agm006106943
data_agm006106943
_cell_length_a     5.11975
_cell_length_b     7.13555
_cell_length_c     8.86685
_cell_angle_alpha  66.27397
_cell_angle_beta   73.23292
_cell_angle_gamma  89.99966
_cell_volume       281.43938
_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
  Au1 Au 0.83557 0.58915 0.32861 1.00000
  Au2 Au 0.83552 0.08222 0.32859 1.00000
  Au3 Au 0.50002 0.75616 0.00002 1.00000
  Au4 Au 0.49998 0.24384 0.99998 1.00000
  Au5 Au 0.16448 0.91778 0.67141 1.00000
  Au6 Au 0.16443 0.41085 0.67139 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.66734 0.16719 0.66556 1.00000
  Tb2 Tb 0.33356 0.33360 0.33285 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 0.66644 0.66640 0.66715 1.00000
  Tb5 Tb 0.33266 0.83281 0.33444 1.00000
获取直接链接