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Li5Ni4RhO10

Alexandria ALEX

Alex-ID: agm010771908 · 空间群: P1 (#1)

基础信息

化学式
Li5Ni4RhO10
Alex-ID
agm010771908
元素数
4
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
180.52
ų
晶胞参数 a
5.1125
Å
晶胞参数 b
5.8635
Å
晶胞参数 c
6.5907
Å
α 角
102.46
°
β 角
97.56
°
γ 角
106.93
°

组成

元素组成(原子分数)
组成信息
化学式
Li5Ni4RhO10
Li
5.00 · 25.0%
Ni
4.00 · 20.0%
Rh
1.00 · 5.0%
O
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0130
eV/atom
形成能
-1.4431
eV/atom
校正后总能量
-118.5008
eV
原始总能量
-102.8219
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0256
eV
费米能级态密度
4.8686
总磁矩
3.9942
μB

其他信息

原型 ID

AB4C5D10_23_spg2

分解产物

Li4Ni3RhO8 LiNiO2

计算时间

2024-12-31 10:25:29

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: agm010771908).

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 agm010771908
data_agm010771908
_cell_length_a     5.11252
_cell_length_b     5.86349
_cell_length_c     6.59067
_cell_angle_alpha  102.46442
_cell_angle_beta   97.55958
_cell_angle_gamma  106.92514
_cell_volume       180.51726
_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 0.20335 0.89827 0.40398 1.00000
  Li2 Li 0.99445 0.50601 0.01027 1.00000
  Li3 Li 0.80945 0.10464 0.60255 1.00000
  Li4 Li 0.58881 0.69597 0.19824 1.00000
  Li5 Li 0.40034 0.29688 0.78597 1.00000
  Ni1 Ni 0.20140 0.40155 0.40155 1.00000
  Ni2 Ni 0.39768 0.79397 0.79361 1.00000
  Ni3 Ni 0.60356 0.20716 0.20552 1.00000
  Ni4 Ni 0.79787 0.59420 0.59549 1.00000
  Rh1 Rh 0.00055 0.00138 0.00180 1.00000
  O1 O 0.47979 0.26052 0.48785 1.00000
  O2 O 0.29840 0.86674 0.08957 1.00000
  O3 O 0.10444 0.45097 0.67241 1.00000
  O4 O 0.92286 0.07532 0.30037 1.00000
  O5 O 0.71244 0.66283 0.90295 1.00000
  O6 O 0.92139 0.53527 0.30947 1.00000
  O7 O 0.70366 0.13740 0.90932 1.00000
  O8 O 0.48345 0.71811 0.49498 1.00000
  O9 O 0.28688 0.34723 0.12077 1.00000
  O10 O 0.08921 0.94557 0.71334 1.00000
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