NaYTiNbO6F

Alexandria ALEX

Alex-ID: agm003228043 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式

NaYTiNbO6F

Alex-ID

agm003228043

元素数

位点数

空间群

Imma (#74)

晶系

orthorhombic

体积

276.29

Å³

晶胞参数 a

7.3078

晶胞参数 b

7.3078

晶胞参数 c

7.3078

α 角

121.72

β 角

117.94

γ 角

90.33

组成

元素组成（原子分数）

组成信息

化学式

NaYTiNbO6F

2.00 · 9.1%

12.00 · 54.5%

2.00 · 9.1%

能量与稳定性

凸包上方能量

0.0589

eV/atom

形成能

-3.3744

eV/atom

校正后总能量

-188.0692

原始总能量

-179.6417

电子结构

间接带隙

2.7338

直接带隙

2.7460

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCDEF6_0_spg74

分解产物

TiO2 YNbO4 NaF

计算时间

2021-12-10 05:18:05.150858

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: agm003228043).

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 agm003228043
data_agm003228043
_cell_length_a     7.30779
_cell_length_b     7.30779
_cell_length_c     7.30779
_cell_angle_alpha  121.72395
_cell_angle_beta   117.93540
_cell_angle_gamma  90.32642
_cell_volume       276.28799
_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 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.00000 0.50000 0.00000 1.00000
  Ti2 Ti 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.00000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  O1 O 0.92238 0.17238 0.75000 1.00000
  O2 O 0.31856 0.56856 0.75000 1.00000
  O3 O 0.93627 0.58949 0.76895 1.00000
  O4 O 0.32054 0.16732 0.73105 1.00000
  O5 O 0.93627 0.16732 0.34677 1.00000
  O6 O 0.32054 0.58949 0.15323 1.00000
  O7 O 0.07762 0.82762 0.25000 1.00000
  O8 O 0.68144 0.43144 0.25000 1.00000
  O9 O 0.06373 0.41051 0.23105 1.00000
  O10 O 0.67946 0.83268 0.26895 1.00000
  O11 O 0.06373 0.83268 0.65323 1.00000
  O12 O 0.67946 0.41051 0.84677 1.00000
  F1 F 0.63385 0.88385 0.75000 1.00000
  F2 F 0.36615 0.11615 0.25000 1.00000

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