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Cr5MoRh6

Alexandria ALEX

Alex-ID: agm006113371 · 空间群: P2/m (#10)

基础信息

化学式
Cr5MoRh6
Alex-ID
agm006113371
元素数
3
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
161.98
ų
晶胞参数 a
4.5996
Å
晶胞参数 b
5.3822
Å
晶胞参数 c
6.5444
Å
α 角
90.01
°
β 角
91.19
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
Cr5MoRh6
Cr
5.00 · 41.7%
Mo
1.00 · 8.3%
Rh
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0553
eV/atom
形成能
-0.0745
eV/atom
校正后总能量
-103.9511
eV
原始总能量
-103.9511
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0028
eV
费米能级态密度
11.4253
总磁矩
0.8558
μB

其他信息

原型 ID

AB5C6_74_spg10

分解产物

MoRh3 Cr CrRh2

计算时间

2023-08-25 00:13:50.278372

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: agm006113371).

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 agm006113371
data_agm006113371
_cell_length_a     4.59964
_cell_length_b     5.38218
_cell_length_c     6.54442
_cell_angle_alpha  90.00616
_cell_angle_beta   91.18668
_cell_angle_gamma  89.99498
_cell_volume       161.97953
_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 0.67286 0.49997 0.32665 1.00000
  Cr2 Cr 0.33243 0.00001 0.66447 1.00000
  Cr3 Cr 0.00000 0.50000 0.00000 1.00000
  Cr4 Cr 0.66757 0.99999 0.33553 1.00000
  Cr5 Cr 0.32714 0.50003 0.67335 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.82400 0.74822 0.66119 1.00000
  Rh2 Rh 0.82401 0.25176 0.66119 1.00000
  Rh3 Rh 0.50000 0.25383 0.99999 1.00000
  Rh4 Rh 0.50001 0.74617 0.00001 1.00000
  Rh5 Rh 0.17599 0.74824 0.33881 1.00000
  Rh6 Rh 0.17600 0.25178 0.33881 1.00000
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