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Zr2TcPdRh

Alexandria ALEX

Alex-ID: agm001539773 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Zr2TcPdRh
Alex-ID
agm001539773
元素数
4
位点数
5
空间群
P4/mmm (#123)
晶系
tetragonal
体积
113.50
ų
晶胞参数 a
4.9678
Å
晶胞参数 b
4.5990
Å
晶胞参数 c
4.9678
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
Zr2TcPdRh
Zr
2.00 · 40.0%
Rh
1.00 · 20.0%
Tc
1.00 · 20.0%
Pd
1.00 · 20.0%

能量与稳定性

凸包上方能量
1.2732
eV/atom
形成能
0.5889
eV/atom
校正后总能量
-37.0620
eV
原始总能量
-37.0620
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
6.0289
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_2_spg123

分解产物

Zr5Tc24 Zr2TcRh Zr3Rh5 ZrPd3

计算时间

2016-11-21 12:41:10

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: agm001539773).

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 agm001539773
data_agm001539773
_cell_length_a     4.96782
_cell_length_b     4.59895
_cell_length_c     4.96782
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       113.49851
_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 0.00000 0.00000 0.50000 1.00000
  Zr2 Zr 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
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