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ZrH12Rh7

Alexandria ALEX

Alex-ID: agm005806678 · 空间群: R-3 (#148)

基础信息

化学式
ZrH12Rh7
Alex-ID
agm005806678
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
165.08
ų
晶胞参数 a
5.8704
Å
晶胞参数 b
5.8704
Å
晶胞参数 c
5.8704
Å
α 角
107.72
°
β 角
107.72
°
γ 角
107.72
°

组成

元素组成(原子分数)
组成信息
化学式
ZrH12Rh7
Zr
1.00 · 5.0%
H
12.00 · 60.0%
Rh
7.00 · 35.0%

能量与稳定性

凸包上方能量
0.0862
eV/atom
形成能
-0.1491
eV/atom
校正后总能量
-101.8672
eV
原始总能量
-101.8672
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.0028
总磁矩
0.0000
μB

其他信息

原型 ID

AB7C12_81_spg148

分解产物

ZrH3Rh H8Rh3 ZrHRh3

计算时间

2023-07-12 10:57:18.401460

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: agm005806678).

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 agm005806678
data_agm005806678
_cell_length_a     5.87042
_cell_length_b     5.87042
_cell_length_c     5.87042
_cell_angle_alpha  107.71617
_cell_angle_beta   107.71617
_cell_angle_gamma  107.71617
_cell_volume       165.07987
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.13685 0.62410 0.87859 1.00000
  H2 H 0.12141 0.86315 0.37590 1.00000
  H3 H 0.16281 0.32958 0.45771 1.00000
  H4 H 0.54229 0.83719 0.67042 1.00000
  H5 H 0.37590 0.12141 0.86315 1.00000
  H6 H 0.67042 0.54229 0.83719 1.00000
  H7 H 0.32958 0.45771 0.16281 1.00000
  H8 H 0.62410 0.87859 0.13685 1.00000
  H9 H 0.45771 0.16281 0.32958 1.00000
  H10 H 0.83719 0.67042 0.54229 1.00000
  H11 H 0.87859 0.13685 0.62410 1.00000
  H12 H 0.86315 0.37590 0.12141 1.00000
  Rh1 Rh 0.18351 0.76924 0.65846 1.00000
  Rh2 Rh 0.34154 0.81649 0.23076 1.00000
  Rh3 Rh 0.23076 0.34154 0.81649 1.00000
  Rh4 Rh 0.50000 0.50000 0.50000 1.00000
  Rh5 Rh 0.76924 0.65846 0.18351 1.00000
  Rh6 Rh 0.65846 0.18351 0.76924 1.00000
  Rh7 Rh 0.81649 0.23076 0.34154 1.00000
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