导航

HEAS Data Platform · 材料科学计算数据库

Tb4Zn3Pd

Alexandria ALEX

Alex-ID: agm003554487 · 空间群: Pmm2 (#25)

基础信息

化学式
Tb4Zn3Pd
Alex-ID
agm003554487
元素数
3
位点数
8
空间群
Pmm2 (#25)
晶系
orthorhombic
体积
187.30
ų
晶胞参数 a
3.7056
Å
晶胞参数 b
4.5637
Å
晶胞参数 c
11.0755
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
Tb4Zn3Pd
Tb
4.00 · 50.0%
Zn
3.00 · 37.5%
Pd
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0433
eV/atom
形成能
-0.4384
eV/atom
校正后总能量
-31.0637
eV
原始总能量
-31.0637
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
8.7012
总磁矩
0.0011
μB

其他信息

原型 ID

AB3C4_419_spg25

分解产物

Tb3Zn2Pd TbZn

计算时间

2022-04-01 12:56:38.302740

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: agm003554487).

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 agm003554487
data_agm003554487
_cell_length_a     3.70561
_cell_length_b     4.56374
_cell_length_c     11.07549
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.30261
_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 0.34618 1.00000
  Tb2 Tb 0.00000 0.50000 0.86098 1.00000
  Tb3 Tb 0.00000 0.00000 0.14256 1.00000
  Tb4 Tb 0.50000 0.00000 0.65135 1.00000
  Zn1 Zn 0.00000 0.50000 0.57165 1.00000
  Zn2 Zn 0.00000 0.00000 0.42662 1.00000
  Zn3 Zn 0.50000 0.00000 0.92612 1.00000
  Pd1 Pd 0.50000 0.50000 0.07455 1.00000
获取直接链接