LiSm2Cr2O8

Alexandria ALEX

Alex-ID: agm005269293 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

LiSm2Cr2O8

Alex-ID

agm005269293

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

176.63

Å³

晶胞参数 a

6.0916

晶胞参数 b

6.0916

晶胞参数 c

6.4276

α 角

59.38

β 角

59.38

γ 角

74.59

组成

元素组成（原子分数）

组成信息

化学式

LiSm2Cr2O8

1.00 · 7.7%

2.00 · 15.4%

8.00 · 61.5%

能量与稳定性

凸包上方能量

0.0813

eV/atom

形成能

-2.7232

eV/atom

校正后总能量

-105.6743

原始总能量

-96.0300

电子结构

间接带隙

0.0000

直接带隙

0.0158

费米能级态密度

4.9180

总磁矩

3.0000

μB

其他信息

原型 ID

AB2C2D8_204_spg5

分解产物

SmCrO4 SmCrO3 SmO2 Li2CrO4

计算时间

2023-05-06 13:32:52.518518

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: agm005269293).

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 agm005269293
data_agm005269293
_cell_length_a     6.09160
_cell_length_b     6.09160
_cell_length_c     6.42755
_cell_angle_alpha  59.38154
_cell_angle_beta   59.38154
_cell_angle_gamma  74.59496
_cell_volume       176.63340
_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 0.24486 0.75514 0.00000 1.00000
  Sm1 Sm 0.25246 0.22528 0.39147 1.00000
  Sm2 Sm 0.77472 0.74754 0.60853 1.00000
  Cr1 Cr 0.25465 0.26177 0.87171 1.00000
  Cr2 Cr 0.73823 0.74535 0.12829 1.00000
  O1 O 0.94853 0.90457 0.77987 1.00000
  O2 O 0.43676 0.06529 0.70441 1.00000
  O3 O 0.06698 0.42020 0.70037 1.00000
  O4 O 0.53321 0.58952 0.12864 1.00000
  O5 O 0.57980 0.93302 0.29963 1.00000
  O6 O 0.09543 0.05147 0.22013 1.00000
  O7 O 0.93471 0.56324 0.29559 1.00000
  O8 O 0.41048 0.46679 0.87136 1.00000

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