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LiTiVP2(O4F)2

Alexandria ALEX

Alex-ID: agm010352252 · 空间群: P1 (#1)

基础信息

化学式
LiTiVP2(O4F)2
Alex-ID
agm010352252
元素数
6
位点数
15
空间群
P1 (#1)
晶系
triclinic
体积
183.14
ų
晶胞参数 a
5.2693
Å
晶胞参数 b
5.3131
Å
晶胞参数 c
7.4741
Å
α 角
106.99
°
β 角
109.50
°
γ 角
96.80
°

组成

元素组成(原子分数)
组成信息
化学式
LiTiVP2(O4F)2
Li
1.00 · 6.7%
Ti
1.00 · 6.7%
V
1.00 · 6.7%
P
2.00 · 13.3%
O
8.00 · 53.3%
F
2.00 · 13.3%

能量与稳定性

凸包上方能量
0.0031
eV/atom
形成能
-2.9931
eV/atom
校正后总能量
-117.1509
eV
原始总能量
-109.8505
eV

电子结构

间接带隙
1.8273
eV
直接带隙
1.8299
eV
费米能级态密度
0.0000
总磁矩
2.0000
μB

其他信息

原型 ID

ABCD2E2F8_24_spg2

分解产物

LiVPO4F LiTi2(PO4)3 VF3

计算时间

2025-01-02 16:40:16

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: agm010352252).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm010352252
data_agm010352252
_cell_length_a     5.26927
_cell_length_b     5.31308
_cell_length_c     7.47414
_cell_angle_alpha  106.98987
_cell_angle_beta   109.50130
_cell_angle_gamma  96.79797
_cell_volume       183.14430
_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 0.75404 0.39375 0.83645 1.00000
  Ti1 Ti 0.99328 0.98515 0.49291 1.00000
  V1 V 0.99311 0.99424 0.00243 1.00000
  P1 P 0.65956 0.34377 0.23104 1.00000
  P2 P 0.31400 0.63605 0.76464 1.00000
  O1 O 0.71764 0.65130 0.35136 1.00000
  O2 O 0.74788 0.19450 0.38423 1.00000
  O3 O 0.35204 0.23985 0.09519 1.00000
  O4 O 0.11155 0.66081 0.87545 1.00000
  O5 O 0.82892 0.30328 0.09417 1.00000
  O6 O 0.62138 0.73853 0.91226 1.00000
  O7 O 0.25030 0.80043 0.62030 1.00000
  O8 O 0.28731 0.33240 0.64979 1.00000
  F1 F 0.87342 0.06490 0.72782 1.00000
  F2 F 0.11104 0.93190 0.27304 1.00000
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