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Zr6TiTc5

Alexandria ALEX

Alex-ID: agm006136293 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Zr6TiTc5
Alex-ID
agm006136293
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
218.49
ų
晶胞参数 a
4.6801
Å
晶胞参数 b
6.6574
Å
晶胞参数 c
7.3957
Å
α 角
90.00
°
β 角
108.52
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Zr6TiTc5
Tc
5.00 · 41.7%
Zr
6.00 · 50.0%
Ti
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0367
eV/atom
形成能
-0.3027
eV/atom
校正后总能量
-114.6458
eV
原始总能量
-114.6458
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
10.7893
总磁矩
0.8811
μB

其他信息

原型 ID

AB5C6_47_spg65

分解产物

Zr5Tc4 Zr2Tc TiTc

计算时间

2023-09-11 00:40:44.810175

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: agm006136293).

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 agm006136293
data_agm006136293
_cell_length_a     4.68006
_cell_length_b     6.65736
_cell_length_c     7.39574
_cell_angle_alpha  90.00011
_cell_angle_beta   108.52485
_cell_angle_gamma  89.99996
_cell_volume       218.48840
_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 0.66745 0.50000 0.33528 1.00000
  Tc2 Tc 0.33964 1.00000 0.67893 1.00000
  Tc3 Tc 0.00000 0.50000 0.00000 1.00000
  Tc4 Tc 0.66036 0.00000 0.32107 1.00000
  Tc5 Tc 0.33255 0.50000 0.66472 1.00000
  Zr1 Zr 0.82972 0.74594 0.65926 1.00000
  Zr2 Zr 0.82972 0.25405 0.65926 1.00000
  Zr3 Zr 0.50000 0.25973 1.00000 1.00000
  Zr4 Zr 0.50000 0.74027 0.00000 1.00000
  Zr5 Zr 0.17028 0.74595 0.34074 1.00000
  Zr6 Zr 0.17028 0.25406 0.34074 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
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