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Ti(CrRe)3

Alexandria ALEX

Alex-ID: agm005899092 · 空间群: R-3 (#148)

基础信息

化学式
Ti(CrRe)3
Alex-ID
agm005899092
元素数
3
位点数
14
空间群
R-3 (#148)
晶系
trigonal
体积
195.23
ų
晶胞参数 a
6.0005
Å
晶胞参数 b
6.0004
Å
晶胞参数 c
6.0004
Å
α 角
74.13
°
β 角
74.13
°
γ 角
74.13
°

组成

元素组成(原子分数)
组成信息
化学式
Ti(CrRe)3
Ti
2.00 · 14.3%
Cr
6.00 · 42.9%
Re
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.3437
eV/atom
形成能
0.1753
eV/atom
校正后总能量
-145.7642
eV
原始总能量
-145.7642
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
16.2767
总磁矩
-0.0021
μB

其他信息

原型 ID

AB3C3_287_spg148

分解产物

Cr7Re6 Ti2Re3 Cr

计算时间

2023-08-06 20:29:32.020816

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: agm005899092).

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 agm005899092
data_agm005899092
_cell_length_a     6.00045
_cell_length_b     6.00045
_cell_length_c     6.00045
_cell_angle_alpha  74.13080
_cell_angle_beta   74.13080
_cell_angle_gamma  74.13081
_cell_volume       195.23160
_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
  Ti1 Ti 0.26600 0.26600 0.26600 1.00000
  Ti2 Ti 0.73400 0.73400 0.73400 1.00000
  Cr1 Cr 0.61427 0.46590 0.18231 1.00000
  Cr2 Cr 0.18231 0.61427 0.46590 1.00000
  Cr3 Cr 0.46590 0.18231 0.61427 1.00000
  Cr4 Cr 0.53410 0.81769 0.38573 1.00000
  Cr5 Cr 0.81769 0.38573 0.53410 1.00000
  Cr6 Cr 0.38573 0.53410 0.81769 1.00000
  Re1 Re 0.67808 0.12948 0.93659 1.00000
  Re2 Re 0.12948 0.93659 0.67808 1.00000
  Re3 Re 0.93659 0.67808 0.12948 1.00000
  Re4 Re 0.06341 0.32192 0.87052 1.00000
  Re5 Re 0.87052 0.06341 0.32192 1.00000
  Re6 Re 0.32192 0.87052 0.06341 1.00000
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