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Zr6CrTc5

Alexandria ALEX

Alex-ID: agm006136803 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Zr6CrTc5
Alex-ID
agm006136803
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
215.81
ų
晶胞参数 a
4.6683
Å
晶胞参数 b
6.6027
Å
晶胞参数 c
7.3824
Å
α 角
90.00
°
β 角
108.48
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Zr6CrTc5
Cr
1.00 · 8.3%
Tc
5.00 · 41.7%
Zr
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0209
eV/atom
形成能
-0.2908
eV/atom
校正后总能量
-116.2318
eV
原始总能量
-116.2318
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0044
eV
费米能级态密度
9.8725
总磁矩
2.9605
μB

其他信息

原型 ID

AB5C6_47_spg65

分解产物

Zr5Tc4 Zr2Cr3Tc ZrTc

计算时间

2023-08-25 01:10:26.560243

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: agm006136803).

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 agm006136803
data_agm006136803
_cell_length_a     4.66826
_cell_length_b     6.60272
_cell_length_c     7.38242
_cell_angle_alpha  90.00021
_cell_angle_beta   108.48230
_cell_angle_gamma  90.00003
_cell_volume       215.81320
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.66679 0.50000 0.33347 1.00000
  Tc2 Tc 0.33754 1.00000 0.67454 1.00000
  Tc3 Tc 0.00000 0.50000 0.00000 1.00000
  Tc4 Tc 0.66246 0.00000 0.32546 1.00000
  Tc5 Tc 0.33321 0.50000 0.66653 1.00000
  Zr1 Zr 0.83120 0.74790 0.66234 1.00000
  Zr2 Zr 0.83120 0.25209 0.66233 1.00000
  Zr3 Zr 0.50000 0.25561 1.00000 1.00000
  Zr4 Zr 0.50000 0.74439 0.00000 1.00000
  Zr5 Zr 0.16880 0.74791 0.33767 1.00000
  Zr6 Zr 0.16880 0.25210 0.33766 1.00000
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