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Zr3Ti2Cr7

Alexandria ALEX

Alex-ID: agm024579735 · 空间群: R-3m (#166)

基础信息

化学式
Zr3Ti2Cr7
Alex-ID
agm024579735
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
185.03
ų
晶胞参数 a
8.6111
Å
晶胞参数 b
8.6111
Å
晶胞参数 c
8.6111
Å
α 角
34.74
°
β 角
34.74
°
γ 角
34.74
°

组成

元素组成(原子分数)
组成信息
化学式
Zr3Ti2Cr7
Zr
3.00 · 25.0%
Ti
2.00 · 16.7%
Cr
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.1695
eV/atom
形成能
0.0904
eV/atom
校正后总能量
-107.7133
eV
原始总能量
-107.7132
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
15.4518
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_313_spg12

分解产物

TiCr2 Zr ZrCr2

计算时间

2025-05-17 15:40:03

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: agm024579735).

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 agm024579735
data_agm024579735
_cell_length_a     8.61108
_cell_length_b     8.61108
_cell_length_c     8.61108
_cell_angle_alpha  34.73761
_cell_angle_beta   34.73761
_cell_angle_gamma  34.73761
_cell_volume       185.03150
_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 0.00000 1.00000
  Zr2 Zr 0.14285 0.14285 0.14285 1.00000
  Zr3 Zr 0.85715 0.85715 0.85715 1.00000
  Ti1 Ti 0.33208 0.33208 0.33208 1.00000
  Ti2 Ti 0.66792 0.66792 0.66792 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.08624 0.58569 0.58569 1.00000
  Cr3 Cr 0.58569 0.58569 0.08624 1.00000
  Cr4 Cr 0.58569 0.08624 0.58569 1.00000
  Cr5 Cr 0.91376 0.41431 0.41431 1.00000
  Cr6 Cr 0.41431 0.91376 0.41431 1.00000
  Cr7 Cr 0.41431 0.41431 0.91376 1.00000
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