Li3Cr(PO4)2

Alexandria ALEX

Alex-ID: agm005222734 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Li3Cr(PO4)2

Alex-ID

agm005222734

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

138.89

Å³

晶胞参数 a

4.9185

晶胞参数 b

4.9185

晶胞参数 c

6.2537

α 角

89.56

β 角

89.56

γ 角

66.65

组成

元素组成（原子分数）

组成信息

化学式

Li3Cr(PO4)2

3.00 · 21.4%

1.00 · 7.1%

2.00 · 14.3%

8.00 · 57.1%

能量与稳定性

凸包上方能量

0.0238

eV/atom

形成能

-2.6650

eV/atom

校正后总能量

-103.1606

原始总能量

-95.5293

电子结构

间接带隙

2.5327

直接带隙

2.8566

费米能级态密度

0.0000

总磁矩

2.9827

μB

其他信息

原型 ID

AB2C3D8_96_spg12

分解产物

Li3Cr2(PO4)3 Li3PO4

计算时间

2023-05-11 08:42:59.474314

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: agm005222734).

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 agm005222734
data_agm005222734
_cell_length_a     4.91849
_cell_length_b     4.91849
_cell_length_c     6.25370
_cell_angle_alpha  89.55869
_cell_angle_beta   89.55869
_cell_angle_gamma  66.65183
_cell_volume       138.89222
_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 0.17312 0.17312 0.27376 1.00000
  Li2 Li 0.50000 0.50000 0.50000 1.00000
  Li3 Li 0.82688 0.82688 0.72624 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  P1 P 0.15025 0.15025 0.76637 1.00000
  P2 P 0.84975 0.84975 0.23363 1.00000
  O1 O 0.25771 0.25771 0.96932 1.00000
  O2 O 0.74696 0.74696 0.43532 1.00000
  O3 O 0.26396 0.80095 0.77165 1.00000
  O4 O 0.80095 0.26396 0.77165 1.00000
  O5 O 0.19905 0.73604 0.22835 1.00000
  O6 O 0.73604 0.19905 0.22835 1.00000
  O7 O 0.74229 0.74229 0.03068 1.00000
  O8 O 0.25304 0.25304 0.56468 1.00000

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