LiCr(PO3)3

Alexandria ALEX

Alex-ID: agm005259941 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

LiCr(PO3)3

Alex-ID

agm005259941

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

380.74

Å³

晶胞参数 a

6.6586

晶胞参数 b

6.6586

晶胞参数 c

9.8747

α 角

88.48

β 角

88.48

γ 角

60.47

组成

元素组成（原子分数）

组成信息

化学式

LiCr(PO3)3

2.00 · 7.1%

6.00 · 21.4%

18.00 · 64.3%

能量与稳定性

凸包上方能量

0.0399

eV/atom

形成能

-2.5768

eV/atom

校正后总能量

-216.9315

原始总能量

-200.2643

电子结构

间接带隙

3.1135

直接带隙

3.1157

费米能级态密度

0.0000

总磁矩

8.0000

μB

其他信息

原型 ID

ABC3D9_21_spg9

分解产物

LiCrP2O7 CrP4 LiPO3 Cr(PO3)3

计算时间

2023-05-11 17:23:31.418003

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: agm005259941).

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 agm005259941
data_agm005259941
_cell_length_a     6.65855
_cell_length_b     6.65855
_cell_length_c     9.87471
_cell_angle_alpha  88.47751
_cell_angle_beta   88.47751
_cell_angle_gamma  60.46704
_cell_volume       380.74484
_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 0.47847 0.20097 0.46500 1.00000
  Li2 Li 0.20097 0.47847 0.96500 1.00000
  Cr1 Cr 0.66249 0.66511 0.50202 1.00000
  Cr2 Cr 0.66511 0.66249 0.00202 1.00000
  P1 P 0.28973 0.94844 0.26024 1.00000
  P2 P 0.98865 0.74027 0.25147 1.00000
  P3 P 0.24960 0.78213 0.74530 1.00000
  P4 P 0.94844 0.28973 0.76024 1.00000
  P5 P 0.78213 0.24960 0.24530 1.00000
  P6 P 0.74027 0.98865 0.75147 1.00000
  O1 O 0.95402 0.41973 0.88261 1.00000
  O2 O 0.32960 0.65985 0.87962 1.00000
  O3 O 0.41973 0.95402 0.38261 1.00000
  O4 O 0.60376 0.03276 0.62584 1.00000
  O5 O 0.03276 0.60376 0.12584 1.00000
  O6 O 0.91350 0.40577 0.62429 1.00000
  O7 O 0.04921 0.18597 0.25871 1.00000
  O8 O 0.00412 0.80479 0.71089 1.00000
  O9 O 0.75748 0.21303 0.79261 1.00000
  O10 O 0.18597 0.04921 0.75871 1.00000
  O11 O 0.66232 0.91615 0.87771 1.00000
  O12 O 0.40198 0.68011 0.62369 1.00000
  O13 O 0.40577 0.91350 0.12429 1.00000
  O14 O 0.21303 0.75748 0.29261 1.00000
  O15 O 0.91615 0.66232 0.37771 1.00000
  O16 O 0.80479 0.00412 0.21089 1.00000
  O17 O 0.68011 0.40198 0.12369 1.00000
  O18 O 0.65985 0.32960 0.37962 1.00000

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