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Cr5TcRh6

Alexandria ALEX

Alex-ID: agm006114727 · 空间群: Immm (#71)

基础信息

化学式
Cr5TcRh6
Alex-ID
agm006114727
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
161.31
ų
晶胞参数 a
3.7861
Å
晶胞参数 b
7.0702
Å
晶胞参数 c
7.0702
Å
α 角
107.25
°
β 角
105.52
°
γ 角
105.52
°

组成

元素组成(原子分数)
组成信息
化学式
Cr5TcRh6
Cr
5.00 · 41.7%
Rh
6.00 · 50.0%
Tc
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0327
eV/atom
形成能
-0.0744
eV/atom
校正后总能量
-103.4848
eV
原始总能量
-103.4848
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
12.9734
总磁矩
-0.6563
μB

其他信息

原型 ID

AB5C6_50_spg71

分解产物

TcRh Cr CrRh2

计算时间

2023-08-25 00:01:05.090234

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: agm006114727).

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 agm006114727
data_agm006114727
_cell_length_a     3.78614
_cell_length_b     7.07023
_cell_length_c     7.07023
_cell_angle_alpha  107.24781
_cell_angle_beta   105.51962
_cell_angle_gamma  105.51961
_cell_volume       161.31114
_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 0.50000 0.16363 0.83637 1.00000
  Cr2 Cr 1.00000 0.33205 0.66795 1.00000
  Cr3 Cr 0.50000 0.50000 0.50000 1.00000
  Cr4 Cr 0.00000 0.66795 0.33205 1.00000
  Cr5 Cr 0.50000 0.83637 0.16363 1.00000
  Rh1 Rh 0.25256 0.08510 0.42024 1.00000
  Rh2 Rh 0.74744 0.57976 0.91490 1.00000
  Rh3 Rh 0.75478 0.25481 0.25481 1.00000
  Rh4 Rh 0.24522 0.74519 0.74519 1.00000
  Rh5 Rh 0.25256 0.42024 0.08510 1.00000
  Rh6 Rh 0.74744 0.91490 0.57976 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
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