LiTiVAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010344641 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

LiTiVAs2(O4F)2

Alex-ID

agm010344641

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

393.66

Å³

晶胞参数 a

7.0820

晶胞参数 b

7.8196

晶胞参数 c

7.9311

α 角

116.28

β 角

90.74

γ 角

91.01

组成

元素组成（原子分数）

组成信息

化学式

LiTiVAs2(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

0.0072

eV/atom

形成能

-2.4697

eV/atom

校正后总能量

-215.5558

原始总能量

-200.9552

电子结构

间接带隙

1.8003

直接带隙

1.8083

费米能级态密度

0.0000

总磁矩

4.0000

μB

其他信息

原型 ID

ABCD2E2F8_8_spg2

分解产物

LiVAsO4F VAsO4 TiO2 TiAs2O7 Li2TiF6

计算时间

2025-01-21 05:43:57

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: agm010344641).

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 agm010344641
data_agm010344641
_cell_length_a     7.08197
_cell_length_b     7.81963
_cell_length_c     7.93110
_cell_angle_alpha  116.27531
_cell_angle_beta   90.74183
_cell_angle_gamma  91.01096
_cell_volume       393.66392
_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 0.81951 0.45974 0.16690 1.00000
  Li2 Li 0.18049 0.54026 0.83310 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.50000 0.50000 0.50000 1.00000
  V1 V 0.74801 0.24839 0.74267 1.00000
  V2 V 0.25199 0.75161 0.25733 1.00000
  As1 As 0.89839 0.79278 0.54595 1.00000
  As2 As 0.60688 0.70992 0.96403 1.00000
  As3 As 0.39312 0.29008 0.03597 1.00000
  As4 As 0.10161 0.20722 0.45405 1.00000
  O1 O 0.75251 0.88440 0.95605 1.00000
  O2 O 0.78239 0.98374 0.55211 1.00000
  O3 O 0.74181 0.52212 0.94916 1.00000
  O4 O 0.99852 0.32810 0.66849 1.00000
  O5 O 0.74281 0.61863 0.54343 1.00000
  O6 O 0.44438 0.62712 0.77679 1.00000
  O7 O 0.94692 0.14554 0.26583 1.00000
  O8 O 0.50153 0.19418 0.82554 1.00000
  O9 O 0.49847 0.80582 0.17446 1.00000
  O10 O 0.05308 0.85446 0.73417 1.00000
  O11 O 0.55562 0.37288 0.22321 1.00000
  O12 O 0.25719 0.38137 0.45657 1.00000
  O13 O 0.00148 0.67190 0.33151 1.00000
  O14 O 0.25819 0.47788 0.05084 1.00000
  O15 O 0.21761 0.01626 0.44789 1.00000
  O16 O 0.24749 0.11560 0.04395 1.00000
  F1 F 0.89286 0.21077 0.95636 1.00000
  F2 F 0.39028 0.70331 0.46020 1.00000
  F3 F 0.60972 0.29669 0.53980 1.00000
  F4 F 0.10714 0.78923 0.04364 1.00000

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