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Li5Mg2Mn(RhO5)2

Alexandria ALEX

Alex-ID: agm010769296 · 空间群: P1 (#1)

基础信息

化学式
Li5Mg2Mn(RhO5)2
Alex-ID
agm010769296
元素数
5
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
188.00
ų
晶胞参数 a
5.1469
Å
晶胞参数 b
5.9592
Å
晶胞参数 c
6.6994
Å
α 角
102.51
°
β 角
97.53
°
γ 角
106.69
°

组成

元素组成(原子分数)
组成信息
化学式
Li5Mg2Mn(RhO5)2
Li
5.00 · 25.0%
Mg
2.00 · 10.0%
Mn
1.00 · 5.0%
Rh
2.00 · 10.0%
O
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0069
eV/atom
形成能
-2.1049
eV/atom
校正后总能量
-128.3107
eV
原始总能量
-119.6070
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1133
eV
费米能级态密度
8.4947
总磁矩
4.0056
μB

其他信息

原型 ID

AB2C2D5E10_2_spg1

分解产物

Li3Mg(RhO3)2 Li2MnO3 MgO

计算时间

2024-05-04 11:51:19.617600

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: agm010769296).

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 agm010769296
data_agm010769296
_cell_length_a     5.14694
_cell_length_b     5.95918
_cell_length_c     6.69945
_cell_angle_alpha  102.51214
_cell_angle_beta   97.53497
_cell_angle_gamma  106.68657
_cell_volume       188.00302
_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 0.20979 0.89423 0.39310 1.00000
  Li2 Li 0.99428 0.49262 0.98549 1.00000
  Li3 Li 0.79957 0.10321 0.60325 1.00000
  Li4 Li 0.61240 0.70785 0.21489 1.00000
  Li5 Li 0.38570 0.30383 0.80196 1.00000
  Mg1 Mg 0.20104 0.40164 0.40147 1.00000
  Mg2 Mg 0.39916 0.79905 0.79756 1.00000
  Mn1 Mn 0.99965 0.99917 0.00018 1.00000
  Rh1 Rh 0.59886 0.19642 0.19781 1.00000
  Rh2 Rh 0.80097 0.60327 0.60298 1.00000
  O1 O 0.51238 0.26335 0.49301 1.00000
  O2 O 0.28549 0.86364 0.09100 1.00000
  O3 O 0.09825 0.45953 0.69380 1.00000
  O4 O 0.90629 0.05136 0.27686 1.00000
  O5 O 0.71832 0.67283 0.90089 1.00000
  O6 O 0.88741 0.53743 0.31110 1.00000
  O7 O 0.71414 0.13692 0.91243 1.00000
  O8 O 0.50241 0.74389 0.50523 1.00000
  O9 O 0.28337 0.32203 0.09698 1.00000
  O10 O 0.09052 0.94772 0.72000 1.00000
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