LiCrP2O7

Alexandria ALEX

Alex-ID: agm005229237 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

LiCrP2O7

Alex-ID

agm005229237

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

284.14

Å³

晶胞参数 a

7.9412

晶胞参数 b

6.2667

晶胞参数 c

6.3026

α 角

107.90

β 角

103.14

γ 角

97.19

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

0.0311

eV/atom

形成能

-2.6382

eV/atom

校正后总能量

-172.1682

原始总能量

-158.3101

电子结构

间接带隙

2.9403

直接带隙

2.9848

费米能级态密度

0.0000

总磁矩

5.9940

μB

其他信息

原型 ID

ABC2D7_242_spg1

分解产物

LiCrP2O7

计算时间

2022-12-12 23:55:02.646142

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: agm005229237).

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 agm005229237
data_agm005229237
_cell_length_a     7.94122
_cell_length_b     6.26674
_cell_length_c     6.30264
_cell_angle_alpha  107.90282
_cell_angle_beta   103.13848
_cell_angle_gamma  97.19311
_cell_volume       284.14027
_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 0.95400 0.99144 0.31772 1.00000
  Li2 Li 0.49975 0.94271 0.17835 1.00000
  Cr1 Cr 0.23024 0.69291 0.35784 1.00000
  Cr2 Cr 0.77640 0.31991 0.60563 1.00000
  P1 P 0.20375 0.56062 0.79783 1.00000
  P2 P 0.32682 0.25378 0.45771 1.00000
  P3 P 0.67553 0.75275 0.49516 1.00000
  P4 P 0.80277 0.44293 0.15298 1.00000
  O1 O 0.03560 0.38586 0.74804 1.00000
  O2 O 0.19218 0.72777 0.66574 1.00000
  O3 O 0.20835 0.02190 0.41009 1.00000
  O4 O 0.23137 0.36528 0.29457 1.00000
  O5 O 0.35066 0.41191 0.72233 1.00000
  O6 O 0.29024 0.69493 0.05833 1.00000
  O7 O 0.49097 0.78154 0.50661 1.00000
  O8 O 0.51141 0.22499 0.43198 1.00000
  O9 O 0.72535 0.31105 0.89517 1.00000
  O10 O 0.65199 0.57867 0.23126 1.00000
  O11 O 0.77203 0.65170 0.66689 1.00000
  O12 O 0.78344 0.97846 0.50117 1.00000
  O13 O 0.82149 0.27395 0.28751 1.00000
  O14 O 0.96566 0.63494 0.21708 1.00000

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