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ReAgH6

Alexandria ALEX

Alex-ID: agm079471850 · 空间群: P1 (#1)

基础信息

化学式
ReAgH6
Alex-ID
agm079471850
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
66.48
ų
晶胞参数 a
5.7671
Å
晶胞参数 b
5.5770
Å
晶胞参数 c
5.1461
Å
α 角
114.91
°
β 角
128.16
°
γ 角
109.21
°

组成

元素组成(原子分数)
组成信息
化学式
ReAgH6
Re
1.00 · 12.5%
Ag
1.00 · 12.5%
H
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.1400
eV/atom
形成能
0.1382
eV/atom
校正后总能量
-33.6319
eV
原始总能量
-33.6319
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0858
eV
费米能级态密度
2.0202
总磁矩
0.1489
μB

其他信息

原型 ID

ABC6_13_spg8

分解产物

H2 Ag Re8H

计算时间

2025-06-26 13:51:44

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: agm079471850).

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 agm079471850
data_agm079471850
_cell_length_a     5.76714
_cell_length_b     5.57703
_cell_length_c     5.14605
_cell_angle_alpha  114.91303
_cell_angle_beta   128.15634
_cell_angle_gamma  109.20989
_cell_volume       66.48431
_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
  Re1 Re 0.11416 0.58820 0.95401 1.00000
  Ag1 Ag 0.21815 0.25520 0.38366 1.00000
  H1 H 0.77443 0.57412 0.56059 1.00000
  H2 H 0.51963 0.00091 0.16209 1.00000
  H3 H 0.78852 0.16256 0.80350 1.00000
  H4 H 0.95648 0.44325 0.46422 1.00000
  H5 H 0.02774 0.76118 0.22376 1.00000
  H6 H 0.35091 0.46458 0.94818 1.00000
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