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Cr2Ni4Rh3

Alexandria ALEX

Alex-ID: agm005654604 · 空间群: P-1 (#2)

基础信息

化学式
Cr2Ni4Rh3
Alex-ID
agm005654604
元素数
3
位点数
18
空间群
P-1 (#2)
晶系
triclinic
体积
219.44
ų
晶胞参数 a
4.5162
Å
晶胞参数 b
6.6493
Å
晶胞参数 c
7.9782
Å
α 角
72.36
°
β 角
74.59
°
γ 角
89.51
°

组成

元素组成(原子分数)
组成信息
化学式
Cr2Ni4Rh3
Cr
4.00 · 22.2%
Ni
8.00 · 44.4%
Rh
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0588
eV/atom
形成能
-0.0082
eV/atom
校正后总能量
-129.0201
eV
原始总能量
-129.0201
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0184
eV
费米能级态密度
28.0358
总磁矩
0.0093
μB

其他信息

原型 ID

A2B3C4_842_spg2

分解产物

CrNi2 Ni CrRh2

计算时间

2023-06-26 23:30:58.008305

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: agm005654604).

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 agm005654604
data_agm005654604
_cell_length_a     4.51622
_cell_length_b     6.64927
_cell_length_c     7.97821
_cell_angle_alpha  72.36227
_cell_angle_beta   74.58918
_cell_angle_gamma  89.50625
_cell_volume       219.43553
_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 0.61158 0.86547 0.60826 1.00000
  Cr2 Cr 0.84004 0.41889 0.16164 1.00000
  Cr3 Cr 0.38842 0.13453 0.39174 1.00000
  Cr4 Cr 0.15996 0.58111 0.83836 1.00000
  Ni1 Ni 0.50205 0.08560 0.83387 1.00000
  Ni2 Ni 0.94163 0.19371 0.94215 1.00000
  Ni3 Ni 0.49795 0.91440 0.16613 1.00000
  Ni4 Ni 0.05837 0.80629 0.05785 1.00000
  Ni5 Ni 0.16968 0.75018 0.49849 1.00000
  Ni6 Ni 0.27169 0.51957 0.27996 1.00000
  Ni7 Ni 0.83032 0.24982 0.50151 1.00000
  Ni8 Ni 0.72831 0.48043 0.72004 1.00000
  Rh1 Rh 0.05896 0.96886 0.71987 1.00000
  Rh2 Rh 0.39458 0.30197 0.05485 1.00000
  Rh3 Rh 0.94104 0.03114 0.28013 1.00000
  Rh4 Rh 0.60543 0.69803 0.94515 1.00000
  Rh5 Rh 0.27578 0.36421 0.61580 1.00000
  Rh6 Rh 0.72422 0.63579 0.38420 1.00000
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