LiZrPCO7

Alexandria ALEX

Alex-ID: agm005240733 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

LiZrPCO7

Alex-ID

agm005240733

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

348.21

Å³

晶胞参数 a

6.5376

晶胞参数 b

6.0464

晶胞参数 c

8.8255

α 角

86.51

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

LiZrPCO7

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0373

eV/atom

形成能

-2.7718

eV/atom

校正后总能量

-180.5864

原始总能量

-170.7543

电子结构

间接带隙

4.2851

直接带隙

4.3699

费米能级态密度

0.0000

总磁矩

0.1214

μB

其他信息

原型 ID

ABCDE7_7_spg4

分解产物

Zr(CO3)2 LiZr2(PO4)3 Li2CO3

计算时间

2023-05-09 01:37:39.964153

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: agm005240733).

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 agm005240733
data_agm005240733
_cell_length_a     6.53756
_cell_length_b     6.04643
_cell_length_c     8.82548
_cell_angle_alpha  86.51105
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       348.21463
_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 0.64690 0.73699 0.85401 1.00000
  Li2 Li 0.14690 0.26301 0.14599 1.00000
  Zr1 Zr 0.70537 0.20608 0.66298 1.00000
  Zr2 Zr 0.20537 0.79392 0.33702 1.00000
  P1 P 0.20460 0.26251 0.52296 1.00000
  P2 P 0.70460 0.73749 0.47704 1.00000
  C1 C 0.78388 0.24866 0.94990 1.00000
  C2 C 0.28388 0.75134 0.05010 1.00000
  O1 O 0.36484 0.72710 0.92600 1.00000
  O2 O 0.74209 0.05593 0.89118 1.00000
  O3 O 0.73399 0.41738 0.84952 1.00000
  O4 O 0.01443 0.19162 0.61682 1.00000
  O5 O 0.39468 0.19381 0.61833 1.00000
  O6 O 0.70327 0.85806 0.62799 1.00000
  O7 O 0.20379 0.51351 0.48415 1.00000
  O8 O 0.70379 0.48649 0.51585 1.00000
  O9 O 0.20327 0.14194 0.37201 1.00000
  O10 O 0.89468 0.80619 0.38167 1.00000
  O11 O 0.51443 0.80838 0.38318 1.00000
  O12 O 0.23399 0.58262 0.15048 1.00000
  O13 O 0.24209 0.94407 0.10882 1.00000
  O14 O 0.86484 0.27290 0.07400 1.00000

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