TiCr4(GeRu2)5

Alexandria ALEX

Alex-ID: agm021208577 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

TiCr4(GeRu2)5

Alex-ID

agm021208577

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

273.95

Å³

晶胞参数 a

17.5628

晶胞参数 b

17.5628

晶胞参数 c

17.5628

α 角

13.95

β 角

13.95

γ 角

13.95

组成

元素组成（原子分数）

组成信息

化学式

TiCr4(GeRu2)5

1.00 · 5.0%

4.00 · 20.0%

5.00 · 25.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.0037

eV/atom

形成能

-0.3155

eV/atom

校正后总能量

-168.5440

原始总能量

-168.5440

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.7308

总磁矩

8.3050

μB

其他信息

原型 ID

AB4C5D10_5_spg166

分解产物

TiCr(GeRu2)2 CrGeRu2

计算时间

2025-01-01 11:59:54

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: agm021208577).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm021208577
data_agm021208577
_cell_length_a     17.56278
_cell_length_b     17.56278
_cell_length_c     17.56278
_cell_angle_alpha  13.94873
_cell_angle_beta   13.94873
_cell_angle_gamma  13.94873
_cell_volume       273.95347
_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 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.59962 0.59962 0.59962 1.00000
  Cr2 Cr 0.19987 0.19987 0.19987 1.00000
  Cr3 Cr 0.80013 0.80013 0.80013 1.00000
  Cr4 Cr 0.40038 0.40038 0.40038 1.00000
  Ge1 Ge 0.70047 0.70047 0.70047 1.00000
  Ge2 Ge 0.50000 0.50000 0.50000 1.00000
  Ge3 Ge 0.10029 0.10029 0.10029 1.00000
  Ge4 Ge 0.29953 0.29953 0.29953 1.00000
  Ge5 Ge 0.89971 0.89971 0.89971 1.00000
  Ru1 Ru 0.05058 0.05058 0.05058 1.00000
  Ru2 Ru 0.84991 0.84991 0.84991 1.00000
  Ru3 Ru 0.45014 0.45014 0.45014 1.00000
  Ru4 Ru 0.64952 0.64952 0.64952 1.00000
  Ru5 Ru 0.24977 0.24977 0.24977 1.00000
  Ru6 Ru 0.35048 0.35048 0.35048 1.00000
  Ru7 Ru 0.15009 0.15009 0.15009 1.00000
  Ru8 Ru 0.75023 0.75023 0.75023 1.00000
  Ru9 Ru 0.94942 0.94942 0.94942 1.00000
  Ru10 Ru 0.54986 0.54986 0.54986 1.00000

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