LiCrP2O7

Alexandria ALEX

Alex-ID: agm005222995 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

LiCrP2O7

Alex-ID

agm005222995

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

308.54

Å³

晶胞参数 a

8.1257

晶胞参数 b

8.1257

晶胞参数 c

8.7962

α 角

67.95

β 角

67.95

γ 角

35.31

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

0.1429

eV/atom

形成能

-2.5264

eV/atom

校正后总能量

-169.7088

原始总能量

-155.8507

电子结构

间接带隙

1.5632

直接带隙

1.6008

费米能级态密度

0.0000

总磁矩

5.9776

μB

其他信息

原型 ID

ABC2D7_10_spg1

分解产物

LiCrP2O7

计算时间

2022-12-13 00:08:13.191661

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: agm005222995).

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 agm005222995
data_agm005222995
_cell_length_a     8.12573
_cell_length_b     8.12573
_cell_length_c     8.79616
_cell_angle_alpha  67.95191
_cell_angle_beta   67.95191
_cell_angle_gamma  35.30841
_cell_volume       308.53869
_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 0.49677 0.09400 0.07051 1.00000
  Li2 Li 0.09400 0.49677 0.57051 1.00000
  Cr1 Cr 0.35470 0.66151 0.43668 1.00000
  Cr2 Cr 0.66151 0.35470 0.93668 1.00000
  P1 P 0.25863 0.95013 0.69075 1.00000
  P2 P 0.72930 0.06701 0.32366 1.00000
  P3 P 0.06701 0.72930 0.82366 1.00000
  P4 P 0.95013 0.25863 0.19075 1.00000
  O1 O 0.69934 0.50168 0.30011 1.00000
  O2 O 0.00491 0.99170 0.30039 1.00000
  O3 O 0.12702 0.22638 0.67919 1.00000
  O4 O 0.86109 0.33253 0.02933 1.00000
  O5 O 0.46744 0.34854 0.40390 1.00000
  O6 O 0.99170 0.00491 0.80039 1.00000
  O7 O 0.12223 0.68996 0.64466 1.00000
  O8 O 0.81874 0.81594 0.42470 1.00000
  O9 O 0.68996 0.12223 0.14466 1.00000
  O10 O 0.33253 0.86109 0.52933 1.00000
  O11 O 0.81594 0.81874 0.92470 1.00000
  O12 O 0.50168 0.69934 0.80011 1.00000
  O13 O 0.34854 0.46744 0.90390 1.00000
  O14 O 0.22638 0.12702 0.17919 1.00000

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