导航

HEAS Data Platform · 材料科学计算数据库

Zr4TcRu2

Alexandria ALEX

Alex-ID: agm006004530 · 空间群: I4/mmm (#139)

基础信息

化学式
Zr4TcRu2
Alex-ID
agm006004530
元素数
3
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
137.95
ų
晶胞参数 a
5.6380
Å
晶胞参数 b
5.6380
Å
晶胞参数 c
5.6380
Å
α 角
109.84
°
β 角
109.29
°
γ 角
109.29
°

组成

元素组成(原子分数)
组成信息
化学式
Zr4TcRu2
Zr
4.00 · 57.1%
Tc
1.00 · 14.3%
Ru
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1590
eV/atom
形成能
-0.3481
eV/atom
校正后总能量
-65.5467
eV
原始总能量
-65.5467
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.9084
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_713_spg139

分解产物

Zr4TcRu3 Zr4Tc

计算时间

2023-10-16 13:39:45

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: agm006004530).

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 agm006004530
data_agm006004530
_cell_length_a     5.63797
_cell_length_b     5.63797
_cell_length_c     5.63797
_cell_angle_alpha  109.84152
_cell_angle_beta   109.28639
_cell_angle_gamma  109.28639
_cell_volume       137.95355
_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
  Zr1 Zr 0.50000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.50000 0.50000 1.00000
  Zr3 Zr 0.00000 0.00000 0.50000 1.00000
  Zr4 Zr 0.00000 0.50000 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.50000 1.00000
获取直接链接