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AcZn(H4Rh)2

Alexandria ALEX

Alex-ID: agm007601655 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
AcZn(H4Rh)2
Alex-ID
agm007601655
元素数
4
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
110.02
ų
晶胞参数 a
4.8019
Å
晶胞参数 b
4.8019
Å
晶胞参数 c
6.1635
Å
α 角
67.08
°
β 角
67.08
°
γ 角
60.10
°

组成

元素组成（原子分数）
组成信息
化学式
AcZn(H4Rh)2
Ac
1.00 · 8.3%
Zn
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1700
eV/atom
形成能
-0.2770
eV/atom
校正后总能量
-49.3316
eV
原始总能量
-49.3316
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
2.1136
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_1096_spg2

分解产物

Zn4Rh3 Zn(H2Rh)2 AcH6Rh H2

计算时间

2024-02-08 06:25:54

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: agm007601655).

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 agm007601655
data_agm007601655
_cell_length_a     4.80187
_cell_length_b     4.80187
_cell_length_c     6.16354
_cell_angle_alpha  67.07578
_cell_angle_beta   67.07578
_cell_angle_gamma  60.10165
_cell_volume       110.02470
_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
  Ac1 Ac 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.18647 0.18647 0.44151 1.00000
  H2 H 0.06348 0.61870 0.25049 1.00000
  H3 H 0.81353 0.81353 0.55849 1.00000
  H4 H 0.61870 0.06348 0.25049 1.00000
  H5 H 0.38130 0.93652 0.74951 1.00000
  H6 H 0.06425 0.06425 0.25207 1.00000
  H7 H 0.93575 0.93575 0.74793 1.00000
  H8 H 0.93652 0.38130 0.74951 1.00000
  Rh1 Rh 0.28453 0.28453 0.14564 1.00000
  Rh2 Rh 0.71547 0.71547 0.85436 1.00000
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