LiMnVP2(O4F)2

Alexandria ALEX

Alex-ID: agm010347735 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

LiMnVP2(O4F)2

Alex-ID

agm010347735

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

360.66

Å³

晶胞参数 a

5.1813

晶胞参数 b

7.5537

晶胞参数 c

10.3806

α 角

70.03

β 角

82.61

γ 角

70.85

组成

元素组成（原子分数）

组成信息

化学式

LiMnVP2(O4F)2

2.00 · 6.7%

4.00 · 13.3%

16.00 · 53.3%

4.00 · 13.3%

能量与稳定性

凸包上方能量

0.0019

eV/atom

形成能

-2.6744

eV/atom

校正后总能量

-227.2896

原始总能量

-209.3272

电子结构

间接带隙

1.3307

直接带隙

1.3854

费米能级态密度

-0.0008

总磁矩

9.9908

μB

其他信息

原型 ID

ABCD2E2F8_10_spg2

分解产物

LiMnVP2(O4F)2

计算时间

2024-12-31 10:56:46

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: agm010347735).

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 agm010347735
data_agm010347735
_cell_length_a     5.18129
_cell_length_b     7.55369
_cell_length_c     10.38064
_cell_angle_alpha  70.03499
_cell_angle_beta   82.60535
_cell_angle_gamma  70.84674
_cell_volume       360.65770
_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 0.09291 0.85780 0.30114 1.00000
  Li2 Li 0.90709 0.14220 0.69886 1.00000
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  V1 V 0.00000 0.50000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  P1 P 0.55537 0.93521 0.82097 1.00000
  P2 P 0.56638 0.44124 0.31756 1.00000
  P3 P 0.43362 0.55876 0.68244 1.00000
  P4 P 0.44463 0.06479 0.17903 1.00000
  O1 O 0.23971 0.02777 0.83487 1.00000
  O2 O 0.26415 0.55370 0.34427 1.00000
  O3 O 0.64625 0.71131 0.88815 1.00000
  O4 O 0.64271 0.00133 0.66672 1.00000
  O5 O 0.63814 0.21629 0.38771 1.00000
  O6 O 0.63834 0.49938 0.16417 1.00000
  O7 O 0.71057 0.03231 0.88247 1.00000
  O8 O 0.74877 0.52032 0.38011 1.00000
  O9 O 0.25123 0.47968 0.61989 1.00000
  O10 O 0.28943 0.96769 0.11753 1.00000
  O11 O 0.36166 0.50062 0.83583 1.00000
  O12 O 0.36186 0.78371 0.61229 1.00000
  O13 O 0.35729 0.99867 0.33328 1.00000
  O14 O 0.35375 0.28869 0.11185 1.00000
  O15 O 0.73585 0.44630 0.65573 1.00000
  O16 O 0.76029 0.97223 0.16513 1.00000
  F1 F 0.88594 0.26985 0.96663 1.00000
  F2 F 0.87734 0.78545 0.46247 1.00000
  F3 F 0.12266 0.21455 0.53753 1.00000
  F4 F 0.11406 0.73015 0.03337 1.00000

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