导航

HEAS Data Platform · 材料科学计算数据库

Er(AgH4)3

Alexandria ALEX

Alex-ID: agm075892891 · 空间群: P1 (#1)

基础信息

化学式
Er(AgH4)3
Alex-ID
agm075892891
元素数
3
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
166.91
ų
晶胞参数 a
5.9846
Å
晶胞参数 b
6.0357
Å
晶胞参数 c
6.0967
Å
α 角
115.52
°
β 角
106.91
°
γ 角
106.75
°

组成

元素组成(原子分数)
组成信息
化学式
Er(AgH4)3
Er
1.00 · 6.3%
Ag
3.00 · 18.8%
H
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.1319
eV/atom
形成能
-0.0470
eV/atom
校正后总能量
-52.7457
eV
原始总能量
-52.7457
eV

电子结构

间接带隙
1.3946
eV
直接带隙
2.1284
eV
费米能级态密度
-0.0001
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C12_1210_spg1

分解产物

ErH3 H2 Ag

计算时间

2025-06-13 11:19:59

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: agm075892891).

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 agm075892891
data_agm075892891
_cell_length_a     5.98460
_cell_length_b     6.03567
_cell_length_c     6.09671
_cell_angle_alpha  115.52361
_cell_angle_beta   106.90561
_cell_angle_gamma  106.75500
_cell_volume       166.90689
_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
  Er1 Er 0.01033 0.96056 0.99956 1.00000
  Ag1 Ag 0.08585 0.28241 0.69270 1.00000
  Ag2 Ag 0.56203 0.27890 0.49424 1.00000
  Ag3 Ag 0.56882 0.72559 0.24873 1.00000
  H1 H 0.17918 0.78193 0.70270 1.00000
  H2 H 0.83807 0.75983 0.15833 1.00000
  H3 H 0.30201 0.35355 0.05808 1.00000
  H4 H 0.58288 0.82863 0.76341 1.00000
  H5 H 0.90538 0.52199 0.72444 1.00000
  H6 H 0.21005 0.92122 0.71429 1.00000
  H7 H 0.57685 0.80412 0.87867 1.00000
  H8 H 0.89678 0.31472 0.20512 1.00000
  H9 H 0.81117 0.96059 0.64407 1.00000
  H10 H 0.87770 0.31117 0.07291 1.00000
  H11 H 0.35791 0.91049 0.18639 1.00000
  H12 H 0.23500 0.28429 0.45636 1.00000
获取直接链接