LiVFeP2(HO5)2

Alexandria ALEX

Alex-ID: agm005243686 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

LiVFeP2(HO5)2

Alex-ID

agm005243686

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

365.66

Å³

晶胞参数 a

5.2863

晶胞参数 b

7.4376

晶胞参数 c

10.2850

α 角

103.63

β 角

99.50

γ 角

106.20

组成

元素组成（原子分数）

组成信息

化学式

LiVFeP2(HO5)2

2.00 · 5.9%

4.00 · 11.8%

20.00 · 58.8%

能量与稳定性

凸包上方能量

0.0067

eV/atom

形成能

-2.3476

eV/atom

校正后总能量

-252.5718

原始总能量

-229.6960

电子结构

间接带隙

1.5998

直接带隙

1.5998

费米能级态密度

0.0000

总磁矩

11.9664

μB

其他信息

原型 ID

ABCD2E2F10_7_spg2

分解产物

FePH2O5 LiVPO5

计算时间

2024-10-19 09:09:25

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: agm005243686).

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 agm005243686
data_agm005243686
_cell_length_a     5.28632
_cell_length_b     7.43761
_cell_length_c     10.28504
_cell_angle_alpha  103.62589
_cell_angle_beta   99.50481
_cell_angle_gamma  106.20190
_cell_volume       365.66421
_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 0.31095 0.16272 0.27342 1.00000
  Li2 Li 0.68905 0.83728 0.72658 1.00000
  V1 V 0.74823 0.74390 0.24937 1.00000
  V2 V 0.25177 0.25610 0.75063 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  P1 P 0.62198 0.28653 0.05339 1.00000
  P2 P 0.87775 0.20938 0.44653 1.00000
  P3 P 0.12225 0.79062 0.55347 1.00000
  P4 P 0.37802 0.71347 0.94661 1.00000
  H1 H 0.16279 0.82143 0.15648 1.00000
  H2 H 0.31923 0.64451 0.32484 1.00000
  H3 H 0.68077 0.35549 0.67516 1.00000
  H4 H 0.83721 0.17857 0.84352 1.00000
  O1 O 0.82266 0.18139 0.08739 1.00000
  O2 O 0.35929 0.20985 0.09896 1.00000
  O3 O 0.44218 0.74052 0.10570 1.00000
  O4 O 0.76030 0.51029 0.13248 1.00000
  O5 O 0.74659 0.98768 0.36679 1.00000
  O6 O 0.03674 0.89728 0.17117 1.00000
  O7 O 0.14052 0.29269 0.40265 1.00000
  O8 O 0.48253 0.60383 0.33334 1.00000
  O9 O 0.66449 0.30595 0.40791 1.00000
  O10 O 0.05990 0.75487 0.39425 1.00000
  O11 O 0.94010 0.24513 0.60575 1.00000
  O12 O 0.33551 0.69405 0.59209 1.00000
  O13 O 0.51747 0.39617 0.66666 1.00000
  O14 O 0.85948 0.70731 0.59735 1.00000
  O15 O 0.96326 0.10272 0.82883 1.00000
  O16 O 0.25341 0.01232 0.63321 1.00000
  O17 O 0.23970 0.48971 0.86752 1.00000
  O18 O 0.55782 0.25948 0.89430 1.00000
  O19 O 0.64071 0.79015 0.90104 1.00000
  O20 O 0.17734 0.81861 0.91261 1.00000

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