Li2VFeP2(HO5)2

Alexandria ALEX

Alex-ID: agm005245339 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Li2VFeP2(HO5)2

Alex-ID

agm005245339

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

366.18

Å³

晶胞参数 a

5.4326

晶胞参数 b

7.4045

晶胞参数 c

10.1971

α 角

104.51

β 角

101.08

γ 角

106.08

组成

元素组成（原子分数）

组成信息

化学式

Li2VFeP2(HO5)2

4.00 · 11.1%

2.00 · 5.6%

4.00 · 11.1%

20.00 · 55.6%

能量与稳定性

凸包上方能量

0.0013

eV/atom

形成能

-2.4070

eV/atom

校正后总能量

-263.2333

原始总能量

-240.3575

电子结构

间接带隙

1.5612

直接带隙

1.5771

费米能级态密度

0.0000

总磁矩

14.0000

μB

其他信息

原型 ID

ABC2D2E2F10_2_spg2

分解产物

Li2VFeP2(HO5)2

计算时间

2022-12-13 06:40:25.053791

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: agm005245339).

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 agm005245339
data_agm005245339
_cell_length_a     5.43257
_cell_length_b     7.40450
_cell_length_c     10.19715
_cell_angle_alpha  104.51188
_cell_angle_beta   101.07578
_cell_angle_gamma  106.07774
_cell_volume       366.17912
_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 0.47750 0.04823 0.87248 1.00000
  Li2 Li 0.97713 0.54467 0.37259 1.00000
  Li3 Li 0.02287 0.45533 0.62741 1.00000
  Li4 Li 0.52250 0.95177 0.12752 1.00000
  V1 V 0.50000 0.00000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  P1 P 0.47700 0.60787 0.83749 1.00000
  P2 P 0.02193 0.89279 0.66229 1.00000
  P3 P 0.97807 0.10721 0.33771 1.00000
  P4 P 0.52300 0.39213 0.16251 1.00000
  H1 H 0.61617 0.33998 0.67932 1.00000
  H2 H 0.12140 0.83820 0.18136 1.00000
  H3 H 0.87860 0.16180 0.81864 1.00000
  H4 H 0.38383 0.66002 0.32068 1.00000
  O1 O 0.87237 0.19820 0.91822 1.00000
  O2 O 0.37017 0.69464 0.41892 1.00000
  O3 O 0.65890 0.48565 0.86419 1.00000
  O4 O 0.30473 0.99563 0.65386 1.00000
  O5 O 0.16525 0.98712 0.36254 1.00000
  O6 O 0.80837 0.48942 0.15341 1.00000
  O7 O 0.43522 0.61346 0.68350 1.00000
  O8 O 0.60291 0.82613 0.94122 1.00000
  O9 O 0.93268 0.11389 0.18451 1.00000
  O10 O 0.10221 0.32425 0.44264 1.00000
  O11 O 0.89779 0.67575 0.55736 1.00000
  O12 O 0.06732 0.88611 0.81549 1.00000
  O13 O 0.39709 0.17387 0.05878 1.00000
  O14 O 0.56478 0.38654 0.31650 1.00000
  O15 O 0.19163 0.51058 0.84659 1.00000
  O16 O 0.83475 0.01288 0.63746 1.00000
  O17 O 0.69527 0.00437 0.34614 1.00000
  O18 O 0.34110 0.51435 0.13581 1.00000
  O19 O 0.62983 0.30536 0.58108 1.00000
  O20 O 0.12763 0.80180 0.08178 1.00000

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