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ZnNi(H2Rh)4

Alexandria ALEX

Alex-ID: agm007053483 · 空间群: P1 (#1)

基础信息

化学式
ZnNi(H2Rh)4
Alex-ID
agm007053483
元素数
4
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
112.62
ų
晶胞参数 a
5.8644
Å
晶胞参数 b
5.6217
Å
晶胞参数 c
4.7637
Å
α 角
83.94
°
β 角
76.02
°
γ 角
128.33
°

组成

元素组成(原子分数)
组成信息
化学式
ZnNi(H2Rh)4
Zn
1.00 · 7.1%
Ni
1.00 · 7.1%
H
8.00 · 57.1%
Rh
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0906
eV/atom
形成能
-0.0496
eV/atom
校正后总能量
-63.0800
eV
原始总能量
-63.0800
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0570
eV
费米能级态密度
6.1746
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4D8_225_spg1

分解产物

Zn(HRh)2 NiH Rh H8Rh3

计算时间

2024-03-26 12:08:02.586467

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: agm007053483).

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 agm007053483
data_agm007053483
_cell_length_a     5.86435
_cell_length_b     5.62169
_cell_length_c     4.76375
_cell_angle_alpha  83.93984
_cell_angle_beta   76.02214
_cell_angle_gamma  128.33255
_cell_volume       112.61614
_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
  Zn1 Zn 0.01237 0.44398 0.33446 1.00000
  Ni1 Ni 0.16957 0.26026 0.70324 1.00000
  H1 H 0.75074 0.46969 0.10555 1.00000
  H2 H 0.79258 0.97003 0.06714 1.00000
  H3 H 0.38381 0.63965 0.76561 1.00000
  H4 H 0.52813 0.52628 0.40429 1.00000
  H5 H 0.91610 0.33934 0.76557 1.00000
  H6 H 0.94087 0.86947 0.68710 1.00000
  H7 H 0.51408 0.05048 0.48134 1.00000
  H8 H 0.31741 0.15644 0.96598 1.00000
  Rh1 Rh 0.15347 0.74479 0.77161 1.00000
  Rh2 Rh 0.55781 0.07418 0.10643 1.00000
  Rh3 Rh 0.52324 0.56084 0.02223 1.00000
  Rh4 Rh 0.93981 0.89457 0.31945 1.00000
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