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YH4Rh

Alexandria ALEX

Alex-ID: agm002340482 · 空间群: Cmcm (#63)

基础信息

化学式
YH4Rh
Alex-ID
agm002340482
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
109.64
ų
晶胞参数 a
3.7474
Å
晶胞参数 b
4.8778
Å
晶胞参数 c
6.2860
Å
α 角
90.00
°
β 角
107.41
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
YH4Rh
Y
2.00 · 16.7%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0174
eV/atom
形成能
-0.6057
eV/atom
校正后总能量
-60.8151
eV
原始总能量
-60.8151
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0668
eV
费米能级态密度
2.9949
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_9_spg63

分解产物

YH6Rh YH3Rh

计算时间

2019-02-26 22:54:41

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: agm002340482).

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 agm002340482
data_agm002340482
_cell_length_a     3.74744
_cell_length_b     4.87778
_cell_length_c     6.28605
_cell_angle_alpha  90.00000
_cell_angle_beta   107.40554
_cell_angle_gamma  90.00000
_cell_volume       109.64277
_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
  Y1 Y 0.13540 0.29149 0.27082 1.00000
  Y2 Y 0.86460 0.79149 0.72918 1.00000
  H1 H 0.30353 0.02316 0.60771 1.00000
  H2 H 0.69647 0.52316 0.39229 1.00000
  H3 H 0.30352 0.55981 0.60768 1.00000
  H4 H 0.69649 0.05981 0.39232 1.00000
  H5 H 0.09706 0.79150 0.19479 1.00000
  H6 H 0.90294 0.29150 0.80521 1.00000
  H7 H 0.50001 0.04154 0.00003 1.00000
  H8 H 0.49998 0.54153 0.99997 1.00000
  Rh1 Rh 0.39816 0.29151 0.79483 1.00000
  Rh2 Rh 0.60184 0.79151 0.20517 1.00000
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