NaTiVAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010358784 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

NaTiVAs2(O4F)2

Alex-ID

agm010358784

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

406.56

Å³

晶胞参数 a

5.5828

晶胞参数 b

7.6204

晶胞参数 c

10.5928

α 角

105.13

β 角

95.89

γ 角

107.58

组成

元素组成（原子分数）

组成信息

化学式

NaTiVAs2(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

0.0024

eV/atom

形成能

-2.4662

eV/atom

校正后总能量

-214.2622

原始总能量

-199.6615

电子结构

间接带隙

1.6380

直接带隙

1.6423

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

Na2TiF6 NaTi2(AsO4)3 VAsO4

计算时间

2024-09-04 00:56:37.778557

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: agm010358784).

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 agm010358784
data_agm010358784
_cell_length_a     5.58281
_cell_length_b     7.62036
_cell_length_c     10.59280
_cell_angle_alpha  105.13160
_cell_angle_beta   95.89118
_cell_angle_gamma  107.57957
_cell_volume       406.56493
_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 0.86190 0.54454 0.78668 1.00000
  Na2 Na 0.13810 0.45546 0.21332 1.00000
  Ti1 Ti 0.77473 0.75884 0.25420 1.00000
  Ti2 Ti 0.22527 0.24116 0.74580 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  As1 As 0.87216 0.22301 0.46253 1.00000
  As2 As 0.40302 0.71350 0.96902 1.00000
  As3 As 0.59698 0.28650 0.03098 1.00000
  As4 As 0.12784 0.77699 0.53747 1.00000
  O1 O 0.61746 0.28452 0.41434 1.00000
  O2 O 0.46104 0.73847 0.13767 1.00000
  O3 O 0.21260 0.83755 0.92921 1.00000
  O4 O 0.77892 0.97523 0.38876 1.00000
  O5 O 0.31703 0.22956 0.08940 1.00000
  O6 O 0.94643 0.27278 0.63442 1.00000
  O7 O 0.21752 0.47530 0.88348 1.00000
  O8 O 0.86634 0.66336 0.59441 1.00000
  O9 O 0.13366 0.33664 0.40559 1.00000
  O10 O 0.78248 0.52470 0.11652 1.00000
  O11 O 0.05357 0.72722 0.36558 1.00000
  O12 O 0.68297 0.77044 0.91060 1.00000
  O13 O 0.22108 0.02477 0.61124 1.00000
  O14 O 0.78740 0.16245 0.07079 1.00000
  O15 O 0.53896 0.26153 0.86233 1.00000
  O16 O 0.38254 0.71548 0.58566 1.00000
  F1 F 0.53644 0.59228 0.33547 1.00000
  F2 F 0.00547 0.08448 0.83076 1.00000
  F3 F 0.99453 0.91552 0.16924 1.00000
  F4 F 0.46356 0.40772 0.66453 1.00000

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