导航

HEAS Data Platform · 材料科学计算数据库

Li2ErZrRh4

Alexandria ALEX

Alex-ID: agm034991033 · 空间群: R-3m (#166)

基础信息

化学式
Li2ErZrRh4
Alex-ID
agm034991033
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
127.02
ų
晶胞参数 a
7.7600
Å
晶胞参数 b
7.7600
Å
晶胞参数 c
7.7600
Å
α 角
33.54
°
β 角
33.54
°
γ 角
33.54
°

组成

元素组成(原子分数)
组成信息
化学式
Li2ErZrRh4
Li
2.00 · 25.0%
Er
1.00 · 12.5%
Zr
1.00 · 12.5%
Rh
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0116
eV/atom
形成能
-0.5968
eV/atom
校正后总能量
-51.1185
eV
原始总能量
-51.1185
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
3.3877
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_43_spg5

分解产物

Li2Rh LiEr5Rh6 LiZrRh2 ErRh2

计算时间

2025-02-02 08:39:59

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: agm034991033).

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 agm034991033
data_agm034991033
_cell_length_a     7.75997
_cell_length_b     7.75997
_cell_length_c     7.75997
_cell_angle_alpha  33.53509
_cell_angle_beta   33.53509
_cell_angle_gamma  33.53509
_cell_volume       127.02493
_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
  Li1 Li 0.25025 0.25025 0.25025 1.00000
  Li2 Li 0.74975 0.74975 0.74975 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.62741 0.62741 0.62741 1.00000
  Rh2 Rh 0.12230 0.12230 0.12230 1.00000
  Rh3 Rh 0.87770 0.87770 0.87770 1.00000
  Rh4 Rh 0.37259 0.37259 0.37259 1.00000
获取直接链接