NaTi3F7

Alexandria ALEX

Alex-ID: agm005255185 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

NaTi3F7

Alex-ID

agm005255185

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

289.22

Å³

晶胞参数 a

7.4270

晶胞参数 b

7.4270

晶胞参数 c

7.5914

α 角

58.66

β 角

58.66

γ 角

59.64

组成

元素组成（原子分数）

组成信息

化学式

NaTi3F7

2.00 · 9.1%

6.00 · 27.3%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.2744

eV/atom

形成能

-2.9750

eV/atom

校正后总能量

-135.3446

原始总能量

-135.3446

电子结构

间接带隙

0.0000

直接带隙

0.0021

费米能级态密度

19.6304

总磁矩

11.6738

μB

其他信息

原型 ID

AB3C7_50_spg15

分解产物

NaTiF4 TiF TiF3

计算时间

2023-05-08 21:52:07.753120

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: agm005255185).

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 agm005255185
data_agm005255185
_cell_length_a     7.42699
_cell_length_b     7.42699
_cell_length_c     7.59144
_cell_angle_alpha  58.66383
_cell_angle_beta   58.66383
_cell_angle_gamma  59.64285
_cell_volume       289.21837
_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 0.50000 0.00000 1.00000
  Na2 Na 0.50000 0.50000 0.50000 1.00000
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  Ti2 Ti 0.00000 0.50000 0.50000 1.00000
  Ti3 Ti 0.00000 0.00000 0.50000 1.00000
  Ti4 Ti 0.00000 0.00000 0.00000 1.00000
  Ti5 Ti 0.00000 0.50000 0.00000 1.00000
  Ti6 Ti 0.50000 0.00000 0.50000 1.00000
  F1 F 0.12887 0.87113 0.75000 1.00000
  F2 F 0.87113 0.12887 0.25000 1.00000
  F3 F 0.64461 0.66473 0.57375 1.00000
  F4 F 0.33527 0.35539 0.92625 1.00000
  F5 F 0.35539 0.33527 0.42625 1.00000
  F6 F 0.66473 0.64461 0.07375 1.00000
  F7 F 0.63692 0.03593 0.16418 1.00000
  F8 F 0.96407 0.36308 0.33582 1.00000
  F9 F 0.85834 0.31497 0.81932 1.00000
  F10 F 0.68503 0.14166 0.68068 1.00000
  F11 F 0.14166 0.68503 0.18068 1.00000
  F12 F 0.31497 0.85834 0.31932 1.00000
  F13 F 0.03593 0.63692 0.66418 1.00000
  F14 F 0.36308 0.96407 0.83582 1.00000

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