导航

HEAS Data Platform · 材料科学计算数据库

CrH2Rh3

Alexandria ALEX

Alex-ID: agm005688526 · 空间群: C2/m (#12)

基础信息

化学式
CrH2Rh3
Alex-ID
agm005688526
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
117.48
ų
晶胞参数 a
2.7642
Å
晶胞参数 b
5.2719
Å
晶胞参数 c
8.4815
Å
α 角
84.40
°
β 角
80.62
°
γ 角
74.80
°

组成

元素组成(原子分数)
组成信息
化学式
CrH2Rh3
Cr
2.00 · 16.7%
H
4.00 · 33.3%
Rh
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0639
eV/atom
形成能
-0.0518
eV/atom
校正后总能量
-76.9361
eV
原始总能量
-76.9361
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0174
eV
费米能级态密度
12.7539
总磁矩
-0.0004
μB

其他信息

原型 ID

AB2C3_1453_spg12

分解产物

CrHRh H8Rh3 Cr2HRh6

计算时间

2023-07-09 21:37:05.686551

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: agm005688526).

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 agm005688526
data_agm005688526
_cell_length_a     2.76416
_cell_length_b     5.27187
_cell_length_c     8.48155
_cell_angle_alpha  84.39831
_cell_angle_beta   80.62176
_cell_angle_gamma  74.80167
_cell_volume       117.48265
_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 0.88450 0.50716 0.72384 1.00000
  Cr2 Cr 0.11550 0.49284 0.27616 1.00000
  H1 H 0.26082 0.61493 0.86344 1.00000
  H2 H 0.73918 0.38507 0.13656 1.00000
  H3 H 0.74930 0.87016 0.63124 1.00000
  H4 H 0.25070 0.12984 0.36876 1.00000
  Rh1 Rh 0.12529 0.97672 0.77269 1.00000
  Rh2 Rh 0.87471 0.02328 0.22731 1.00000
  Rh3 Rh 0.37743 0.27499 0.97015 1.00000
  Rh4 Rh 0.62257 0.72501 0.02985 1.00000
  Rh5 Rh 0.61347 0.24841 0.52464 1.00000
  Rh6 Rh 0.38653 0.75159 0.47536 1.00000
获取直接链接