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Cr2(HRh)3

Alexandria ALEX

Alex-ID: agm005573005 · 空间群: Cm (#8)

基础信息

化学式
Cr2(HRh)3
Alex-ID
agm005573005
元素数
3
位点数
16
空间群
Cm (#8)
晶系
monoclinic
体积
153.74
ų
晶胞参数 a
2.7688
Å
晶胞参数 b
4.8161
Å
晶胞参数 c
12.0389
Å
α 角
90.80
°
β 角
90.00
°
γ 角
106.71
°

组成

元素组成(原子分数)
组成信息
化学式
Cr2(HRh)3
Cr
4.00 · 25.0%
H
6.00 · 37.5%
Rh
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.1235
eV/atom
形成能
0.0070
eV/atom
校正后总能量
-101.9279
eV
原始总能量
-101.9279
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
10.9667
总磁矩
0.6706
μB

其他信息

原型 ID

A2B3C3_243_spg8

分解产物

CrHRh H8Rh3 Cr2HRh6

计算时间

2023-06-05 21:31:24.996364

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: agm005573005).

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 agm005573005
data_agm005573005
_cell_length_a     2.76876
_cell_length_b     4.81611
_cell_length_c     12.03893
_cell_angle_alpha  90.80229
_cell_angle_beta   90.00000
_cell_angle_gamma  106.70521
_cell_volume       153.74352
_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 0.64162 0.28324 0.93638 1.00000
  Cr2 Cr 0.90827 0.81655 0.60077 1.00000
  Cr3 Cr 0.38640 0.77281 0.42150 1.00000
  Cr4 Cr 0.38305 0.76611 0.03617 1.00000
  H1 H 0.80924 0.61849 0.73213 1.00000
  H2 H 0.75067 0.50133 0.07267 1.00000
  H3 H 0.79819 0.59637 0.48104 1.00000
  H4 H 0.26893 0.53787 0.29740 1.00000
  H5 H 0.26549 0.53098 0.89824 1.00000
  H6 H 0.01055 0.02109 0.72925 1.00000
  Rh1 Rh 0.62004 0.24008 0.53573 1.00000
  Rh2 Rh 0.83826 0.67652 0.22209 1.00000
  Rh3 Rh 0.92632 0.85264 0.85808 1.00000
  Rh4 Rh 0.19296 0.38593 0.72754 1.00000
  Rh5 Rh 0.09449 0.18899 0.11328 1.00000
  Rh6 Rh 0.08552 0.17103 0.34208 1.00000
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