NaTiVP2(O4F)2

Alexandria ALEX

Alex-ID: agm010366702 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

NaTiVP2(O4F)2

Alex-ID

agm010366702

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

376.39

Å³

晶胞参数 a

5.4003

晶胞参数 b

7.4795

晶胞参数 c

10.3456

α 角

105.87

β 角

96.78

γ 角

106.60

组成

元素组成（原子分数）

组成信息

化学式

NaTiVP2(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

0.0191

eV/atom

形成能

-2.9713

eV/atom

校正后总能量

-232.4563

原始总能量

-217.8556

电子结构

间接带隙

1.7006

直接带隙

1.7006

费米能级态密度

0.0000

总磁矩

4.0000

μB

其他信息

原型 ID

ABCD2E2F8_9_spg2

分解产物

NaVPO4F NaTi2(PO4)3 VF3

计算时间

2025-04-01 13:51:53

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: agm010366702).

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

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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 agm010366702
data_agm010366702
_cell_length_a     5.40033
_cell_length_b     7.47948
_cell_length_c     10.34560
_cell_angle_alpha  105.87093
_cell_angle_beta   96.77665
_cell_angle_gamma  106.59531
_cell_volume       376.38651
_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
  Na1 Na 0.87795 0.55596 0.78203 1.00000
  Na2 Na 0.12205 0.44404 0.21797 1.00000
  Ti1 Ti 0.76787 0.76201 0.25412 1.00000
  Ti2 Ti 0.23213 0.23799 0.74588 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  P1 P 0.88287 0.22233 0.45832 1.00000
  P2 P 0.40155 0.71236 0.96405 1.00000
  P3 P 0.59845 0.28764 0.03595 1.00000
  P4 P 0.11713 0.77767 0.54168 1.00000
  O1 O 0.66284 0.30068 0.41930 1.00000
  O2 O 0.46364 0.74150 0.12151 1.00000
  O3 O 0.22124 0.82991 0.93431 1.00000
  O4 O 0.77693 0.99401 0.38568 1.00000
  O5 O 0.33685 0.22955 0.08611 1.00000
  O6 O 0.95430 0.26612 0.61767 1.00000
  O7 O 0.23914 0.49204 0.88211 1.00000
  O8 O 0.86862 0.68867 0.59377 1.00000
  O9 O 0.13138 0.31133 0.40623 1.00000
  O10 O 0.76086 0.50796 0.11789 1.00000
  O11 O 0.04570 0.73388 0.38233 1.00000
  O12 O 0.66315 0.77045 0.91389 1.00000
  O13 O 0.22307 0.00599 0.61432 1.00000
  O14 O 0.77876 0.17009 0.06569 1.00000
  O15 O 0.53636 0.25850 0.87849 1.00000
  O16 O 0.33716 0.69932 0.58070 1.00000
  F1 F 0.52108 0.60297 0.33638 1.00000
  F2 F 0.99227 0.08887 0.82878 1.00000
  F3 F 0.00773 0.91113 0.17122 1.00000
  F4 F 0.47892 0.39703 0.66362 1.00000

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