LiCrP2O7

Alexandria ALEX

Alex-ID: agm005232896 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

LiCrP2O7

Alex-ID

agm005232896

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

264.36

Å³

晶胞参数 a

8.1814

晶胞参数 b

4.8679

晶胞参数 c

6.9988

α 角

71.52

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

LiCrP2O7

2.00 · 9.1%

4.00 · 18.2%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.6693

eV/atom

校正后总能量

-172.8527

原始总能量

-158.9947

电子结构

间接带隙

2.7186

直接带隙

2.7884

费米能级态密度

0.0000

总磁矩

5.9867

μB

其他信息

原型 ID

ABC2D7_7_spg4

分解产物

LiCrP2O7

计算时间

2022-12-12 19:58:15.234791

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: agm005232896).

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 agm005232896
data_agm005232896
_cell_length_a     8.18144
_cell_length_b     4.86794
_cell_length_c     6.99877
_cell_angle_alpha  71.51643
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       264.35925
_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 0.88608 0.82036 0.17463 1.00000
  Li2 Li 0.38608 0.17964 0.82537 1.00000
  Cr1 Cr 0.74871 0.21504 0.77119 1.00000
  Cr2 Cr 0.24871 0.78496 0.22881 1.00000
  P1 P 0.06835 0.39847 0.97745 1.00000
  P2 P 0.56835 0.60153 0.02255 1.00000
  P3 P 0.96509 0.78458 0.58623 1.00000
  P4 P 0.46509 0.21542 0.41377 1.00000
  O1 O 0.09837 0.59292 0.74652 1.00000
  O2 O 0.59837 0.40708 0.25348 1.00000
  O3 O 0.06892 0.59837 0.10773 1.00000
  O4 O 0.56892 0.40163 0.89227 1.00000
  O5 O 0.31475 0.40192 0.41697 1.00000
  O6 O 0.81475 0.59808 0.58303 1.00000
  O7 O 0.55505 0.13515 0.61610 1.00000
  O8 O 0.05505 0.86485 0.38390 1.00000
  O9 O 0.42510 0.94878 0.35445 1.00000
  O10 O 0.92510 0.05122 0.64555 1.00000
  O11 O 0.40157 0.75166 0.01027 1.00000
  O12 O 0.90157 0.24834 0.98973 1.00000
  O13 O 0.71031 0.81737 0.98129 1.00000
  O14 O 0.21031 0.18263 0.01871 1.00000

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