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Zr5TaTc6

Alexandria ALEX

Alex-ID: agm006111063 · 空间群: Immm (#71)

基础信息

化学式
Zr5TaTc6
Alex-ID
agm006111063
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
210.86
ų
晶胞参数 a
4.6438
Å
晶胞参数 b
6.5433
Å
晶胞参数 c
8.0156
Å
α 角
114.09
°
β 角
106.84
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Zr5TaTc6
Tc
6.00 · 50.0%
Zr
5.00 · 41.7%
Ta
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0039
eV/atom
形成能
-0.3812
eV/atom
校正后总能量
-121.3634
eV
原始总能量
-121.3634
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
9.8964
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

ZrTaTc2 ZrTc

计算时间

2023-09-13 06:20:15.217051

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: agm006111063).

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 agm006111063
data_agm006111063
_cell_length_a     4.64382
_cell_length_b     6.54330
_cell_length_c     8.01563
_cell_angle_alpha  114.08905
_cell_angle_beta   106.83812
_cell_angle_gamma  90.00062
_cell_volume       210.86042
_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
  Tc1 Tc 0.83633 0.58977 0.67265 1.00000
  Tc2 Tc 0.83632 0.08289 0.67265 1.00000
  Tc3 Tc 0.50002 0.75717 1.00000 1.00000
  Tc4 Tc 0.49998 0.24283 0.00000 1.00000
  Tc5 Tc 0.16368 0.91711 0.32735 1.00000
  Tc6 Tc 0.16367 0.41023 0.32735 1.00000
  Zr1 Zr 0.66593 0.16593 0.33186 1.00000
  Zr2 Zr 0.33344 0.33344 0.66689 1.00000
  Zr3 Zr 0.00000 0.50000 0.00000 1.00000
  Zr4 Zr 0.66656 0.66656 0.33311 1.00000
  Zr5 Zr 0.33407 0.83407 0.66814 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
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