Li2Zn2CrNi(PO4)4

Alexandria ALEX

Alex-ID: agm010299730 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Li2Zn2CrNi(PO4)4

Alex-ID

agm010299730

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

287.30

Å³

晶胞参数 a

4.8011

晶胞参数 b

5.9133

晶胞参数 c

10.1218

α 角

90.07

β 角

89.89

γ 角

91.18

组成

元素组成（原子分数）

组成信息

化学式

Li2Zn2CrNi(PO4)4

2.00 · 7.7%

1.00 · 3.8%

4.00 · 15.4%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.0654

eV/atom

形成能

-2.3614

eV/atom

校正后总能量

-184.1587

原始总能量

-168.7451

电子结构

间接带隙

0.0000

直接带隙

0.0267

费米能级态密度

11.6484

总磁矩

3.8713

μB

其他信息

原型 ID

ABC2D2E4F16_1_spg1

分解产物

CrPO4 Zn3(PO4)2 LiZnPO4 Ni3(PO4)2 LiCrP2O7 LiO8

计算时间

2024-05-29 16:27:58.801211

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: agm010299730).

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 agm010299730
data_agm010299730
_cell_length_a     4.80107
_cell_length_b     5.91334
_cell_length_c     10.12182
_cell_angle_alpha  90.06801
_cell_angle_beta   89.89353
_cell_angle_gamma  91.17722
_cell_volume       287.30112
_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 0.99123 0.50807 0.99442 1.00000
  Li2 Li 0.49767 0.99596 0.50770 1.00000
  Zn1 Zn 0.03633 0.74875 0.27834 1.00000
  Zn2 Zn 0.46807 0.74792 0.77751 1.00000
  Cr1 Cr 0.52061 0.25037 0.22443 1.00000
  Ni1 Ni 0.97647 0.24786 0.72746 1.00000
  P1 P 0.09041 0.25065 0.40362 1.00000
  P2 P 0.41637 0.24862 0.90650 1.00000
  P3 P 0.57297 0.75119 0.09477 1.00000
  P4 P 0.92094 0.74921 0.59565 1.00000
  O1 O 0.17801 0.24406 0.54793 1.00000
  O2 O 0.24879 0.04753 0.33177 1.00000
  O3 O 0.23767 0.44842 0.32426 1.00000
  O4 O 0.23892 0.76298 0.60626 1.00000
  O5 O 0.25581 0.73731 0.10533 1.00000
  O6 O 0.27700 0.04731 0.83016 1.00000
  O7 O 0.26236 0.45335 0.83773 1.00000
  O8 O 0.31803 0.25370 0.05322 1.00000
  O9 O 0.67897 0.74616 0.95170 1.00000
  O10 O 0.71945 0.54252 0.16559 1.00000
  O11 O 0.70404 0.95971 0.17039 1.00000
  O12 O 0.73281 0.26332 0.89562 1.00000
  O13 O 0.77368 0.24031 0.38439 1.00000
  O14 O 0.78654 0.54426 0.67089 1.00000
  O15 O 0.77120 0.95619 0.66442 1.00000
  O16 O 0.82567 0.75430 0.44992 1.00000

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