导航

HEAS Data Platform · 材料科学计算数据库

TbScRu

Alexandria ALEX

Alex-ID: agm005642000 · 空间群: P-62m (#189)

基础信息

化学式
TbScRu
Alex-ID
agm005642000
元素数
3
位点数
18
空间群
P-62m (#189)
晶系
hexagonal
体积
390.19
ų
晶胞参数 a
7.3428
Å
晶胞参数 b
8.4478
Å
晶胞参数 c
8.4478
Å
α 角
59.30
°
β 角
64.24
°
γ 角
64.24
°

组成

元素组成(原子分数)
组成信息
化学式
TbScRu
Tb
6.00 · 33.3%
Sc
6.00 · 33.3%
Ru
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0176
eV/atom
形成能
-0.4208
eV/atom
校正后总能量
-129.0131
eV
原始总能量
-129.0131
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
7.4290
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_7266_spg189

分解产物

Tb3Ru Sc3Ru2

计算时间

2023-06-18 09:59:38.250089

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: agm005642000).

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 agm005642000
data_agm005642000
_cell_length_a     7.34285
_cell_length_b     8.44781
_cell_length_c     8.44781
_cell_angle_alpha  59.29747
_cell_angle_beta   64.24012
_cell_angle_gamma  64.24013
_cell_volume       390.18886
_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
  Tb1 Tb 0.16809 0.04260 0.54260 1.00000
  Tb2 Tb 0.75329 0.95740 0.45740 1.00000
  Tb3 Tb 0.33859 0.74996 0.24996 1.00000
  Tb4 Tb 0.33851 0.25004 0.75004 1.00000
  Tb5 Tb 0.75329 0.45741 0.95741 1.00000
  Tb6 Tb 0.16811 0.54259 0.04259 1.00000
  Sc1 Sc 0.00401 1.00000 0.00000 1.00000
  Sc2 Sc 0.00401 0.50000 0.50000 1.00000
  Sc3 Sc 0.75331 0.37472 0.37469 1.00000
  Sc4 Sc 0.50271 0.62528 0.62531 1.00000
  Sc5 Sc 0.50271 0.12531 0.12528 1.00000
  Sc6 Sc 0.75331 0.87469 0.87472 1.00000
  Ru1 Ru 0.75330 0.25004 0.75004 1.00000
  Ru2 Ru 0.75338 0.74996 0.24996 1.00000
  Ru3 Ru 0.08653 0.16669 0.16674 1.00000
  Ru4 Ru 0.41996 0.83331 0.83326 1.00000
  Ru5 Ru 0.41996 0.33326 0.33331 1.00000
  Ru6 Ru 0.08653 0.66674 0.66669 1.00000
获取直接链接