LiCr(PO3)4

Alexandria ALEX

Alex-ID: agm005236816 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

LiCr(PO3)4

Alex-ID

agm005236816

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

426.74

Å³

晶胞参数 a

8.7201

晶胞参数 b

6.8920

晶胞参数 c

7.1663

α 角

82.24

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

LiCr(PO3)4

2.00 · 5.6%

8.00 · 22.2%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0717

eV/atom

形成能

-2.5687

eV/atom

校正后总能量

-277.8239

原始总能量

-256.9429

电子结构

间接带隙

2.6332

直接带隙

2.6332

费米能级态密度

0.0000

总磁矩

5.8887

μB

其他信息

原型 ID

ABC4D12_6_spg4

分解产物

LiPO3 Cr(PO3)3

计算时间

2022-12-13 07:02:32.544205

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: agm005236816).

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 agm005236816
data_agm005236816
_cell_length_a     8.72007
_cell_length_b     6.89203
_cell_length_c     7.16626
_cell_angle_alpha  82.23938
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       426.74080
_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 0.20362 0.70517 0.65907 1.00000
  Li2 Li 0.70362 0.29483 0.34093 1.00000
  Cr1 Cr 0.93530 0.73060 0.24822 1.00000
  Cr2 Cr 0.43530 0.26940 0.75178 1.00000
  P1 P 0.38959 0.05236 0.39833 1.00000
  P2 P 0.59302 0.93441 0.06786 1.00000
  P3 P 0.73390 0.57297 0.61689 1.00000
  P4 P 0.38463 0.58750 0.03088 1.00000
  P5 P 0.88463 0.41250 0.96912 1.00000
  P6 P 0.23390 0.42703 0.38311 1.00000
  P7 P 0.09302 0.06559 0.93214 1.00000
  P8 P 0.88959 0.94764 0.60167 1.00000
  O1 O 0.97112 0.98331 0.79355 1.00000
  O2 O 0.57920 0.06532 0.88245 1.00000
  O3 O 0.99984 0.82804 0.49648 1.00000
  O4 O 0.74730 0.90518 0.16131 1.00000
  O5 O 0.75123 0.79138 0.67043 1.00000
  O6 O 0.32610 0.86837 0.49424 1.00000
  O7 O 0.53656 0.71843 0.03717 1.00000
  O8 O 0.25861 0.68769 0.91875 1.00000
  O9 O 0.77501 0.56578 0.41127 1.00000
  O10 O 0.85753 0.44522 0.74276 1.00000
  O11 O 0.92812 0.61436 0.01255 1.00000
  O12 O 0.57603 0.49988 0.66862 1.00000
  O13 O 0.07603 0.50012 0.33138 1.00000
  O14 O 0.42812 0.38564 0.98745 1.00000
  O15 O 0.35753 0.55478 0.25724 1.00000
  O16 O 0.27501 0.43422 0.58873 1.00000
  O17 O 0.75861 0.31231 0.08125 1.00000
  O18 O 0.03656 0.28157 0.96283 1.00000
  O19 O 0.82610 0.13163 0.50576 1.00000
  O20 O 0.25123 0.20862 0.32957 1.00000
  O21 O 0.24730 0.09482 0.83869 1.00000
  O22 O 0.49984 0.17196 0.50352 1.00000
  O23 O 0.07920 0.93468 0.11755 1.00000
  O24 O 0.47112 0.01669 0.20645 1.00000

获取直接链接