导航

HEAS Data Platform · 材料科学计算数据库

Tb5Nd3Ho4

Alexandria ALEX

Alex-ID: agm005698158 · 空间群: P-1 (#2)

基础信息

化学式
Tb5Nd3Ho4
Alex-ID
agm005698158
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
388.27
ų
晶胞参数 a
7.1531
Å
晶胞参数 b
11.3126
Å
晶胞参数 c
12.8970
Å
α 角
151.28
°
β 角
56.38
°
γ 角
129.26
°

组成

元素组成(原子分数)
组成信息
化学式
Tb5Nd3Ho4
Tb
5.00 · 41.7%
Nd
3.00 · 25.0%
Ho
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0249
eV/atom
形成能
0.0184
eV/atom
校正后总能量
-55.5726
eV
原始总能量
-55.5726
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
15.4093
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C5_119_spg2

分解产物

TbNdHo4 Tb2Ho Tb2Nd3Ho

计算时间

2023-06-29 12:36:50.385128

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: agm005698158).

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 agm005698158
data_agm005698158
_cell_length_a     7.15308
_cell_length_b     11.31264
_cell_length_c     12.89704
_cell_angle_alpha  151.28310
_cell_angle_beta   56.37689
_cell_angle_gamma  129.25710
_cell_volume       388.27476
_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 0.33338 0.66810 0.83464 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Tb3 Tb 0.74851 0.50121 0.00111 1.00000
  Tb4 Tb 0.25149 0.49879 0.99889 1.00000
  Tb5 Tb 0.66662 0.33190 0.16536 1.00000
  Nd1 Nd 0.58537 0.16833 0.33392 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.41463 0.83167 0.66608 1.00000
  Ho1 Ho 0.91779 0.83463 0.66830 1.00000
  Ho2 Ho 0.83335 0.66695 0.83374 1.00000
  Ho3 Ho 0.16665 0.33305 0.16626 1.00000
  Ho4 Ho 0.08221 0.16537 0.33170 1.00000
获取直接链接