导航

HEAS Data Platform · 材料科学计算数据库

Tb7Ru4Au

Alexandria ALEX

Alex-ID: agm064348337 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Tb7Ru4Au
Alex-ID
agm064348337
元素数
3
位点数
12
空间群
P4/mmm (#123)
晶系
tetragonal
体积
278.12
ų
晶胞参数 a
3.4312
Å
晶胞参数 b
3.4312
Å
晶胞参数 c
23.6236
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tb7Ru4Au
Tb
7.00 · 58.3%
Ru
4.00 · 33.3%
Au
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0153
eV/atom
形成能
-0.4282
eV/atom
校正后总能量
-77.9450
eV
原始总能量
-77.9450
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0182
eV
费米能级态密度
4.4101
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C7_198_spg2

分解产物

Tb3Ru2Au Tb2Ru

计算时间

2024-10-02 02:19:20.766671

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: agm064348337).

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 agm064348337
data_agm064348337
_cell_length_a     3.43115
_cell_length_b     3.43115
_cell_length_c     23.62362
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.11614
_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 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.00000 0.00000 0.58473 1.00000
  Tb3 Tb 0.00000 0.00000 0.41527 1.00000
  Tb4 Tb 0.50000 0.50000 0.85780 1.00000
  Tb5 Tb 0.50000 0.50000 0.14220 1.00000
  Tb6 Tb 0.00000 0.00000 0.27362 1.00000
  Tb7 Tb 0.00000 0.00000 0.72638 1.00000
  Ru1 Ru 0.00000 0.00000 0.07607 1.00000
  Ru2 Ru 0.00000 0.00000 0.92393 1.00000
  Ru3 Ru 0.50000 0.50000 0.34212 1.00000
  Ru4 Ru 0.50000 0.50000 0.65788 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
获取直接链接