导航

HEAS Data Platform · 材料科学计算数据库

TbPd2Au3

Alexandria ALEX

Alex-ID: agm003408317 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
TbPd2Au3
Alex-ID
agm003408317
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
230.40
ų
晶胞参数 a
5.7267
Å
晶胞参数 b
5.7267
Å
晶胞参数 c
7.4473
Å
α 角
81.13
°
β 角
81.13
°
γ 角
103.15
°

组成

元素组成（原子分数）
组成信息
化学式
TbPd2Au3
Tb
2.00 · 16.7%
Pd
4.00 · 33.3%
Au
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1168
eV/atom
形成能
-0.4609
eV/atom
校正后总能量
-55.2311
eV
原始总能量
-55.2311
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0272
eV
费米能级态密度
3.7639
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1095_spg15

分解产物

PdAu3 Tb14Au51 Tb2Pd5Au

计算时间

2022-02-13 21:41:20.627798

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: agm003408317).

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 agm003408317
data_agm003408317
_cell_length_a     5.72671
_cell_length_b     5.72671
_cell_length_c     7.44730
_cell_angle_alpha  81.13384
_cell_angle_beta   81.13384
_cell_angle_gamma  103.14765
_cell_volume       230.40452
_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 0.92473 0.07527 0.25000 1.00000
  Tb2 Tb 0.07527 0.92473 0.75000 1.00000
  Pd1 Pd 0.09286 0.65978 0.11992 1.00000
  Pd2 Pd 0.34022 0.90714 0.38008 1.00000
  Pd3 Pd 0.90714 0.34022 0.88008 1.00000
  Pd4 Pd 0.65978 0.09286 0.61992 1.00000
  Au1 Au 0.81725 0.61847 0.52118 1.00000
  Au2 Au 0.38153 0.18275 0.97882 1.00000
  Au3 Au 0.18275 0.38153 0.47882 1.00000
  Au4 Au 0.61847 0.81725 0.02118 1.00000
  Au5 Au 0.60482 0.39518 0.25000 1.00000
  Au6 Au 0.39518 0.60482 0.75000 1.00000
获取直接链接