LiFeP2HO7

Alexandria ALEX

Alex-ID: agm006334897 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

LiFeP2HO7

Alex-ID

agm006334897

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

268.84

Å³

晶胞参数 a

6.4967

晶胞参数 b

6.6797

晶胞参数 c

6.6708

α 角

90.21

β 角

96.77

γ 角

110.56

组成

元素组成（原子分数）

组成信息

化学式

LiFeP2HO7

2.00 · 8.3%

4.00 · 16.7%

2.00 · 8.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0302

eV/atom

形成能

-2.4117

eV/atom

校正后总能量

-176.1677

原始总能量

-160.8696

电子结构

间接带隙

3.9521

直接带隙

3.9730

费米能级态密度

0.0000

总磁矩

8.0000

μB

其他信息

原型 ID

ABCD2E7_94_spg2

分解产物

LiFeP2HO7

计算时间

2024-05-11 18:51:09.008738

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: agm006334897).

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 agm006334897
data_agm006334897
_cell_length_a     6.49669
_cell_length_b     6.67974
_cell_length_c     6.67079
_cell_angle_alpha  90.20840
_cell_angle_beta   96.77405
_cell_angle_gamma  110.55916
_cell_volume       268.84118
_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 0.72689 0.86670 0.86304 1.00000
  Li2 Li 0.27311 0.13330 0.13696 1.00000
  Fe1 Fe 0.89826 0.28656 0.64568 1.00000
  Fe2 Fe 0.10174 0.71344 0.35432 1.00000
  P1 P 0.22242 0.76894 0.84461 1.00000
  P2 P 0.77758 0.23106 0.15539 1.00000
  P3 P 0.35772 0.17732 0.61404 1.00000
  P4 P 0.64228 0.82268 0.38596 1.00000
  H1 H 0.34682 0.50623 0.82234 1.00000
  H2 H 0.65318 0.49377 0.17766 1.00000
  O1 O 0.40201 0.65839 0.89585 1.00000
  O2 O 0.59799 0.34161 0.10415 1.00000
  O3 O 0.86771 0.18034 0.96928 1.00000
  O4 O 0.13229 0.81966 0.03072 1.00000
  O5 O 0.37694 0.99290 0.77119 1.00000
  O6 O 0.62306 0.00710 0.22881 1.00000
  O7 O 0.22573 0.29178 0.71681 1.00000
  O8 O 0.77427 0.70822 0.28319 1.00000
  O9 O 0.04954 0.64060 0.67344 1.00000
  O10 O 0.95046 0.35940 0.32656 1.00000
  O11 O 0.59615 0.31943 0.60960 1.00000
  O12 O 0.40385 0.68057 0.39040 1.00000
  O13 O 0.76545 0.94156 0.58508 1.00000
  O14 O 0.23455 0.05844 0.41492 1.00000

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