导航

HEAS Data Platform · 材料科学计算数据库

TbHo2Pd

Alexandria ALEX

Alex-ID: agm005692222 · 空间群: Pnma (#62)

基础信息

化学式
TbHo2Pd
Alex-ID
agm005692222
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
437.26
ų
晶胞参数 a
6.4586
Å
晶胞参数 b
7.0151
Å
晶胞参数 c
9.6507
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
TbHo2Pd
Tb
4.00 · 25.0%
Ho
8.00 · 50.0%
Pd
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0009
eV/atom
形成能
-0.4765
eV/atom
校正后总能量
-83.5521
eV
原始总能量
-83.5521
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0337
eV
费米能级态密度
18.8085
总磁矩
-0.0012
μB

其他信息

原型 ID

ABC2_6950_spg62

分解产物

Ho2Pd Tb

计算时间

2023-07-13 07:18:33.763840

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: agm005692222).

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 agm005692222
data_agm005692222
_cell_length_a     6.45863
_cell_length_b     7.01514
_cell_length_c     9.65068
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       437.25528
_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 0.63166 0.52126 0.25000 1.00000
  Tb2 Tb 0.86834 0.02126 0.25000 1.00000
  Tb3 Tb 0.36834 0.47874 0.75000 1.00000
  Tb4 Tb 0.13166 0.97874 0.75000 1.00000
  Ho1 Ho 0.17489 0.68057 0.05941 1.00000
  Ho2 Ho 0.32511 0.18057 0.44059 1.00000
  Ho3 Ho 0.82511 0.31943 0.55941 1.00000
  Ho4 Ho 0.67489 0.81943 0.94059 1.00000
  Ho5 Ho 0.82511 0.31943 0.94059 1.00000
  Ho6 Ho 0.67489 0.81943 0.55941 1.00000
  Ho7 Ho 0.17489 0.68057 0.44059 1.00000
  Ho8 Ho 0.32511 0.18057 0.05941 1.00000
  Pd1 Pd 0.06084 0.38901 0.25000 1.00000
  Pd2 Pd 0.43916 0.88901 0.25000 1.00000
  Pd3 Pd 0.93916 0.61099 0.75000 1.00000
  Pd4 Pd 0.56084 0.11099 0.75000 1.00000
获取直接链接