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Zr(H4Rh)2

Alexandria ALEX

Alex-ID: agm006402005 · 空间群: C2/m (#12)

基础信息

化学式
Zr(H4Rh)2
Alex-ID
agm006402005
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
81.31
ų
晶胞参数 a
3.5996
Å
晶胞参数 b
4.6985
Å
晶胞参数 c
7.3501
Å
α 角
130.71
°
β 角
90.01
°
γ 角
112.52
°

组成

元素组成(原子分数)
组成信息
化学式
Zr(H4Rh)2
Zr
1.00 · 9.1%
H
8.00 · 72.7%
Rh
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0777
eV/atom
形成能
-0.1990
eV/atom
校正后总能量
-51.3581
eV
原始总能量
-51.3581
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1310
eV
费米能级态密度
1.9866
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_500_spg12

分解产物

ZrH3Rh H8Rh3 H2

计算时间

2024-03-01 01:57:32.642780

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: agm006402005).

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 agm006402005
data_agm006402005
_cell_length_a     3.59960
_cell_length_b     4.69852
_cell_length_c     7.35007
_cell_angle_alpha  130.70601
_cell_angle_beta   90.01373
_cell_angle_gamma  112.51753
_cell_volume       81.31465
_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
  Zr1 Zr 0.50000 0.00000 0.00000 1.00000
  H1 H 0.15071 0.30159 0.96687 1.00000
  H2 H 0.53245 0.06471 0.32865 1.00000
  H3 H 0.17357 0.34671 0.23492 1.00000
  H4 H 0.85011 0.70015 0.33705 1.00000
  H5 H 0.82643 0.65329 0.76508 1.00000
  H6 H 0.46755 0.93529 0.67135 1.00000
  H7 H 0.84929 0.69841 0.03313 1.00000
  H8 H 0.14989 0.29985 0.66295 1.00000
  Rh1 Rh 0.94057 0.88127 0.64930 1.00000
  Rh2 Rh 0.05943 0.11873 0.35070 1.00000
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