Li7Cr4RhO12

Alexandria ALEX

Alex-ID: agm021359611 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Li7Cr4RhO12

Alex-ID

agm021359611

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

219.68

Å³

晶胞参数 a

5.1368

晶胞参数 b

5.9210

晶胞参数 c

7.7911

α 角

100.59

β 角

109.05

γ 角

90.12

组成

元素组成（原子分数）

组成信息

化学式

Li7Cr4RhO12

7.00 · 29.2%

4.00 · 16.7%

1.00 · 4.2%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0149

eV/atom

形成能

-2.1814

eV/atom

校正后总能量

-171.0942

原始总能量

-154.6148

电子结构

间接带隙

0.0933

直接带隙

0.0933

费米能级态密度

3.2798

总磁矩

9.9820

μB

其他信息

原型 ID

AB4C7D12_33_spg1

分解产物

Li3CrO4 Li2RhO3 LiCrO2

计算时间

2024-08-14 10:57:51.168868

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: agm021359611).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm021359611
data_agm021359611
_cell_length_a     5.13682
_cell_length_b     5.92100
_cell_length_c     7.79109
_cell_angle_alpha  100.58612
_cell_angle_beta   109.05228
_cell_angle_gamma  90.11834
_cell_volume       219.68245
_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 0.50397 0.75508 0.01155 1.00000
  Li2 Li 0.17050 0.41300 0.66614 1.00000
  Li3 Li 0.49005 0.25185 0.00298 1.00000
  Li4 Li 0.17378 0.92000 0.66495 1.00000
  Li5 Li 0.83771 0.06906 0.32706 1.00000
  Li6 Li 0.82576 0.59480 0.32758 1.00000
  Li7 Li 0.32275 0.83429 0.33125 1.00000
  Cr1 Cr 0.00067 0.99951 0.00452 1.00000
  Cr2 Cr 0.33430 0.32725 0.33022 1.00000
  Cr3 Cr 0.00142 0.50403 0.00595 1.00000
  Cr4 Cr 0.66751 0.16318 0.66173 1.00000
  Rh1 Rh 0.66666 0.66670 0.66209 1.00000
  O1 O 0.39398 0.06001 0.17138 1.00000
  O2 O 0.07172 0.71302 0.84296 1.00000
  O3 O 0.39222 0.52617 0.17361 1.00000
  O4 O 0.06138 0.21217 0.83908 1.00000
  O5 O 0.73199 0.37013 0.49683 1.00000
  O6 O 0.75234 0.87901 0.51405 1.00000
  O7 O 0.60299 0.45222 0.82718 1.00000
  O8 O 0.27427 0.14334 0.49606 1.00000
  O9 O 0.59872 0.96175 0.82782 1.00000
  O10 O 0.27335 0.60580 0.49669 1.00000
  O11 O 0.91452 0.78746 0.15293 1.00000
  O12 O 0.93745 0.29018 0.16538 1.00000

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