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Cr4GaRh7

Alexandria ALEX

Alex-ID: agm006089112 · 空间群: P-1 (#2)

基础信息

化学式
Cr4GaRh7
Alex-ID
agm006089112
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
169.00
ų
晶胞参数 a
4.9980
Å
晶胞参数 b
4.9345
Å
晶胞参数 c
8.7705
Å
α 角
74.17
°
β 角
54.37
°
γ 角
82.72
°

组成

元素组成(原子分数)
组成信息
化学式
Cr4GaRh7
Cr
4.00 · 33.3%
Ga
1.00 · 8.3%
Rh
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.1921
eV/atom
形成能
-0.0201
eV/atom
校正后总能量
-93.2245
eV
原始总能量
-93.2245
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
14.1497
总磁矩
0.6884
μB

其他信息

原型 ID

AB4C7_185_spg2

分解产物

CrGaRh2 Cr CrRh2

计算时间

2023-08-13 07:38:26.756812

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: agm006089112).

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 agm006089112
data_agm006089112
_cell_length_a     4.99801
_cell_length_b     4.93454
_cell_length_c     8.77054
_cell_angle_alpha  74.16860
_cell_angle_beta   54.36820
_cell_angle_gamma  82.72108
_cell_volume       168.99669
_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 0.54255 0.63259 0.28217 1.00000
  Cr2 Cr 0.45745 0.36741 0.71783 1.00000
  Cr3 Cr 0.64835 0.81759 0.71043 1.00000
  Cr4 Cr 0.35165 0.18241 0.28957 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.80229 0.49671 0.94775 1.00000
  Rh2 Rh 0.19771 0.50329 0.05225 1.00000
  Rh3 Rh 0.03858 0.30580 0.62624 1.00000
  Rh4 Rh 0.96142 0.69420 0.37376 1.00000
  Rh5 Rh 0.26201 0.80381 0.59039 1.00000
  Rh6 Rh 0.50000 0.00000 0.00000 1.00000
  Rh7 Rh 0.73799 0.19619 0.40961 1.00000
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